PU Technology – Page 58

1,2-Epoxyphenylethane

Structural formula

Business number	02AD
Molecular formula	C8H8O
Molecular weight	120.15
label	Epoxyphenylene oxide, styrene epoxide, α,β-epoxystyrene, Styrene-7,8-oxide, Phenyloxirane, α,β-Epoxystyrene, 1,2-Epoxystyrene, Epoxy resin thinner, Ether and acetal solvents

Numbering system

CAS number:96-09-3

MDL number:MFCD00005121

EINECS number:202-476-7

RTECS number:CZ9625000

BRN number:108582

PubChem number:24899628

Physical property data

1. Properties: colorless to light yellow liquid with aromatic smell.

2. Relative density (g/mL, 25/4℃): 1.0469

3. Relative vapor density (g/mL, air=1): 4.14

4. Melting point (ºC): -37

5. Boiling point (ºC, 101.3kPa): 194

6. Boiling point (ºC, 3.33kPa): 91

7. Refractive index (20ºC): 1.535

8. Flash point (ºC): 79

9. Specific rotation (º): Undetermined

7. p>

10. Autoignition point or ignition temperature (ºC): 497.8

11. Vapor pressure (mmHg, 20ºC): <1

12. Saturated vapor pressure ( kPa, 20ºC): 0.048

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15 . Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

17. Explosion upper limit (%, V/V ): 22.0

18. Lower explosion limit (%, V/V): 1.1

19. Solubility: insoluble in water, miscible in methanol, ether, tetrachloride Carbon, benzene, acetone, chloroform.

Toxicological data

1. Acute toxicity: rat oral LD50: 2000mg/kg; rabbit transdermal LD50: 2830mg/kg

2. Can be absorbed into the body through inhalation, skin and ingestion. This substance irritates the eyes and skin, causes dizziness, drowsiness, confusion, vomiting, and causes skin allergies. This substance may be a human carcinogen under long-term or repeated exposure.

Ecological data

This substance is harmful to the environment, and special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 35.27

2. Molar volume (cm³/mol): 108.4

3.� Isotonic specific volume (90.2K): 278.0

4. Surface tension (dyne/cm): 43.2

5. Dielectric constant:

6. Even Polar distance (10^-24cm³):

7. Polarizability: 13.98

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 12.5

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 94.7

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

13. Determine the number of chemical bond stereocenters Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with oxidants, acids, and alkalis. It is flammable and can form explosive mixtures with air.

2. Chemical properties: Under the action of acid, alkali or certain metal salts, the substance may polymerize when heated to 200°C.

3. For its toxicity and protection, please refer to ethylene oxide.

4. Exist in tobacco leaves and smoke.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. Keep container sealed and strictly prohibited from contact with air. They should be stored separately from oxidants, acids, and alkalis, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Stored in a cool, dry, ventilated warehouse, away from fire and heat sources, moisture-proof, sun-proof, and sealed. Store and transport according to general chemical regulations.

Packed in 200kg galvanized iron drum

Synthesis method

1. Mix 42g peroxybenzoic acid, 30g styrene and 400ml chloroform, and keep at 0℃ for 24h. Take a sample to check and there should be a slight excess of peroxybenzoic acid. Wash the reaction product with excess 10% sodium hydroxide solution to remove benzoic acid. Then wash with water to remove alkali, dry over anhydrous sodium sulfate, collect the 188-192°C fraction by distillation, and obtain 24-26g of styrene oxide.

2. Epoxyphenylene oxide is obtained from styrene, sodium bromide, sulfuric acid and liquid caustic soda through halogenation reaction, saponification reaction and distillation.

Purpose

Used as pharmaceutical and spice intermediates. It is used as an intermediate in the production of benzene glycol and its derivatives, and also as a diluent in the epoxy resin industry.

dehydroepiandrosterone

Structural formula

Business number	0160
Molecular formula	C19H28O2
Molecular weight	288.42
label	dehydroepiandrosterone, Dehydroepiandrosterone, (3β)-3-Hydroxy-5-en-17-sterone, 3β-hydroxy-5-androsten-17-one, trans-dehydroepiandrosterone, Dehydroepiandrosterone, dehydroepiandrosterone, Androgen-5-en-3B-ol-17one, prasterone, trans-Dehydroandrosterone

Numbering system

CAS number:53-43-0

MDL number:MFCD00003613

EINECS number:200-175-5

RTECS number:BV8396000

BRN number:2058110

PubChem number:24278369

Physical property data

1. Character: White needles or sheets crystal-like.

2. Density (g/mL,25/4): Undetermined

3. Relative vapor density (g/mL,AIR=1): Undetermined

4. Melting point (ºC): 140~141℃(needle-shaped),152～153(flake)

5. Boiling point (ºC,Normal pressure): Undetermined

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive index: undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º): [α]_D¹⁸+10.9°（ C=0.4, in ethanol)

10.Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturated vapor pressure (kPa,60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of partition coefficient (water): undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility:Soluble in benzene, ethanol and ether, slightly soluble in chloroform and petroleum ether. Can be precipitated by digitonin

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 83.11

2. Molar volume (m³/mol）：256.9

3. isotonic ratio(90.2K)：663.6

4. Surface Tension(dyne/cm)：44.4

5. Polarizability(10-24cm³)：32.94

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 37.3

7. Number of heavy atoms: 21

8. Surface charge: 0

9. Complexity: 508

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 6

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and Stability

None yet

Storage method

Seal and store in a cool place away from light.

Synthesis method

3β-Hydroxy-5-Androsten -17- Ketone, also known as dehydroepiandrosterone, abbreviationDHAor DHEA. It has a weak androgenic effect and can be detected in urine, often excreted in the form of sulfate ester.

Purpose

DHEA（dehydrpepiandrosterone) is the precursor of androstenedione, testosterone and other male hormones, and can increase the levels of male hormones. DHEAIt is the most abundant hormone in the human body, thousands of times more than other hormones in the body. It is produced by the adrenal glands and is also known as“Anti-aging hormone” . Research shows:DHEACan regulate and promote other substances in the body18The secretion of steroid hormones in the body has the functions of promoting metabolism, maintaining normal functions of the human body, anti-aging and enhancing immunity, so it is also called“Youth Factor“. Clinical research,DHEACan improve immune function, resist degeneration and prevent infectious diseases, and can promote the immune systemtCell,bProduction of cells and macrophages, preventing bacterial and viral infections, inhibiting obesity and preventing cancer , lower cholesterol and blood lipids

1-Methyl-4-(2-methyloxiranyl)-7-oxabicyclo[4.1.0]heptane

Structural formula

Business number	02AC
Molecular formula	C10H16O2
Molecular weight	168.24
label	terpene dioxide, dipentene dioxide, 1,2:8,9-Diepoxylimonene, 1,2:8,9-Diepoxylimonene

Numbering system

CAS number:96-08-2

MDL number:None

EINECS number:202-475-1

RTECS number:None

BRN number:107989

PubChem ID:None

Physical property data

1. Properties: colorless liquid with a slight menthol-like odor.

2. Density (g/mL, 20℃): 1.03

3. Relative vapor density (g/mL, air=1): 7.40

4. Melting point (ºC): <60

5. Boiling point (ºC, normal pressure): 242

6. Boiling point (ºC, 43mmHg): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 100.4

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturated vapor pressure (kPa, 20ºC) : 0.0027

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure ( KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Slightly soluble in water, soluble in methanol, benzene, carbon tetrachloride, etc.

Toxicological data

1. Skin/eye irritation

Standard Draize test: rabbit, skin contact: 10mg/24H, severity of reaction: moderate.

2. Acute toxicity: Rat oral LD50: 5630mg/kg; Rat inhalation LC50: 60mg/m³/1H; Rat intraperitoneal LD50: 400mg/ kg; mouse LD50 by intramuscular injection: 600mg/kg; rabbit skin contact LD50: 1770μL/kg;

3. Chronic toxicity/carcinogenicity

Mouse TDLo: 6700mg /kg;

Ecological data

This substance is harmful to the environment, and special attention should be paid to atmospheric pollution.

Molecular structure data

1. Molar refractive index: 45.42

2. Molar volume (cm³/mol): 147.3

3. Isotonic specific volume (90.2K ): 390.5

4. Surface tension (dyne/cm): 49.3

5. Polarizability (10-24cm3): 18.00

Computational ChemistryData

1. Hydrophobic parameter calculation reference value (XlogP): 1.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 25.1

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 228

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 4

13. Determine the number of chemical bond stereocenters Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with strong oxidants and acids.

2. Found in tobacco leaves.

3. It has carcinogenic activity.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants and acids, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Purpose

Used as epoxy resin diluent, intermediate for preparing alkyd resin, plasticizer, lubricant additive and chemical intermediate.

androstenedione

Structural formula

Business number	015Z
Molecular formula	C19H30O2
Molecular weight	290.44
label	Androsterone, androstenone, 3α-hydroxy-5α-androstane-17-one, 5α-androstane-3A-ol-17-one, androsterone, cis-ketolated sterols, cis-androgenone, cis-androsterone, androsterone, 3α-Hydroxy-5α-androstan-17-one, 5α-Androstan-3α-ol-17-one

Numbering system

CAS number:53-41-8

MDL number:MFCD00003618

EINECS number:200-173-4

RTECS number:BV8053000

BRN number:2217626

PubChem number:24869692

Physical property data

1. Character:White crystal or powder. Odorless. Sublime in a vacuum. Not precipitated by digitonin.

2. Density ( g/mL,25/4℃): Undetermined

3. Relative vapor density (g/mL,Air=1): Undetermined

4. Melting point ( ºC): 185～185.5

5. Boiling point ( ºC,Normal pressure): Undetermined

6. Boiling point ( ºC,5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º）： +94.6° (C＝0.7, in anhydrous ethanol),[α]_D¹⁵+87.8°（C＝1.5, in dioxane).

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturation vapor pressure (kPa,60ºC): Undetermined

13. heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa) : Undetermined

16. Oil and water (octanol/Water) partition coefficient pair Value: Undetermined

17. Explosion limit (%,V/V): Not OK

18. Lower explosion limit (%,V/V): Not OK

19. Solubility :Soluble in most organic solvents ,Insoluble in water.

Toxicological data

1, reproductive toxicity: male rats subcutaneously TDLo: 8400ug/kg, 21 days before mating; intramuscular TDLo in female rats: 80mg/kg, 13-20 days later to conceive

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 83.49

2. Molar volume (m³/mol）：267.6

3. isotonic ratio(90.2K)：677.7

4. Surface Tension(dyne/cm)：41.1

5. Polarizability(10-24cm³)：33.10

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 37.3

7. Number of heavy atoms: 21

8. Surface charge: 0

9. Complexity: 459

10. Number of isotope atoms: 0

11. Determine the atomsNumber of stereocenters: 7

12. Number of uncertain atomic stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14 .The number of uncertain chemical bond stereocenters: 0

15. The number of covalent bond units: 1

Properties and stability

None yet

Storage method

This product should be kept sealed.

Synthesis method

None yet

Purpose

Biochemical research . Androgens and anabolic hormones.

Oxandrolone

Structural formula

Business number	015Y
Molecular formula	C19H30O3
Molecular weight	306.44
label	(4aS,4bS,6aS,7R,9aS,9bR,11aS)-7-hydroxy-4a,6a,7-trimethyl-tetradecahydroindeno[4,5-h]isochromene-2(1H) -ketone, (4aS,4bS,6aS,7R,9aS,9bR,11aS)-7-hydroxy-4a,6a,7-trimethyl-tetradecahydroindeno[4,5-h]isochromen-2(1H)-one

Numbering system

CAS number:53-39-4

MDL number:MFCD00198944

EINECS number:200-172-9

RTECS number:RN6800700

BRN number:None

PubChem ID:None

Physical property data

1. Character: White odorless crystalline powder

2. Density (g/mL,25/4℃): Undetermined

3. Relative vapor density (g/mL,AIR=1): Undetermined

4. Melting point (ºC):235-238

5. Boiling point (ºC,Normal pressure): Undetermined

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturation vapor pressure (kPa,60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of partition coefficient (water): undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility:Easily soluble in chloroform, slightly soluble in ethanol, acetone, slightly soluble in ether, and very slightly soluble in water.

Toxicological data

1, acute toxicity: Rat oral LD50: >10 mg/kg; rat intraperitoneal LD50 SPAN>: 4893 mg/kg; Rat subcutaneous LD50: >10 mg/kg ; Mouse oral LD50: 1832 mg/kg;
Mouse abdominal cavityLD50: 922 mg/kg; Mouse subcutaneous: >11 mg/kg; Rabbit Oral LD50: >5 mg/kg
2, reproductive toxicity: Oral administration to female rats TDLo: 1800mg/kg, 2-19 Pregnancy occurs after 3 days; subcutaneous TDLo in female rats: 70mg/kg, 14 Mate in advance;
Female RatTDLo：300mg/kg, 30 days before mating

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 85.10

2. Molar volume (m³/mol）：277.0

3. isotonic ratio(90.2K)：696.3

4. Surface Tension(dyne/cm)：39.8

5. Polarizability(10-24cm³)：33.73

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.7

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 46.5

7. Number of heavy atoms: 22

8. Surface charge: 0

9. Complexity: 503

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 7

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond stereocenter.�Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

Seal and store in a cool place away from light.

Synthesis method

With5-Androster-1-ene–3-17-二Keto or17β-Hydroxy-17-α-Methyl derivatives are used as raw materials.

Purpose

is a male hormone whose main function is protein assimilation. Used to treat high cholesterol and triglycerides.

Allyl methacrylate

Structural formula

Business number	02AB
Molecular formula	C7H10O2
Molecular weight	126.15
label	Allyl methacrylate, Allyl methacrylate, Thacrylic acid allyl ester

Numbering system

CAS number:96-05-9

MDL number:MFCD00008592

EINECS number:202-473-0

RTECS number:UD3483000

BRN number:1747406

PubChem number:24882664

Physical property data

1. Properties: slightly yellow liquid.

2. Density (g/mL, 20℃): 0.938

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): -65

5. Boiling point (ºC, normal pressure): 144

6. Boiling point (ºC, 43mmHg): 59-61

7. Refractive index (n²⁰): 1.436

8. Flash point (ºC): 37

9. Specific rotation ( º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, 20ºC): 4.6

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Easily soluble in most organic matter Solvent, almost insoluble in water.

Toxicological data

1. Skin/eye irritation

Standard Draize test: rabbit, skin contact: 20mg/24H, severity of reaction: moderate.

Standard Draize test: Rabbit, eye contact: 500mg/24H, severity of reaction: mild.

2. Acute toxicity: Rat oral LD50: 70mg/kg; Rat inhalation LC50: 1800mg/m³; Mouse oral LD50: 57mg/kg; Mouse inhalation LC50: 5500mg/m³; rabbit skin contact LD50: 500μg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 35.54

2. Molar volume (cm³/mol): 137.5

3. Isotonic specific volume (90.2K ): 309.5

4. Surface tension (dyne/cm): 25.6

5. Polarizability (10-24cm3): 14.09

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.7

2. Number of hydrogen bond donors��0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 4

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 26.3

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 136

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. No Determine the number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with oxidants.

2. Flammable, harmful when taken orally or in contact with skin, and irritating to eyes, respiratory system and skin.

Storage method

1. Store in a cool, ventilated warehouse. Keep away from fire, heat sources and anti-static. The packaging is sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

It can be obtained from the reaction of acrylamide and allyl alcohol under the action of concentrated acid and H₂O₂, or it can be obtained from allyl acetate and methyl methacrylate. Derived from transesterification. It can also be produced by reacting methacrylic acid with allyl alcohol, using p-toluenesulfonic acid as a catalyst and refluxing in the presence of the polymerization inhibitor hydroquinone. During the reaction, the generated water is continuously removed. After the reaction is completed, the excess is recovered by fractionation. Allyl alcohol, the product was purified by distillation under reduced pressure.

Purpose

1. Widely used as comonomer, grafting monomer and cross-linking agent for tooth repair in the preparation of organic glass.

O,P’-Didi Didi

Structural formula

Business number	015X
Molecular formula	C14H10Cl4
Molecular weight	320.04
label	1-Chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene, O,P’-TDE, 1-Chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene, Organochlorine pesticides

Numbering system

CAS number:53-19-0

MDL number:MFCD00000850

EINECS number:200-166-6

RTECS number:KH7880000

BRN number:2056007

PubChem number:24855696

Physical property data

1. Character: Crystal.

2. Density (g/mL,25/4℃): Undetermined

3. Relative vapor density (g/mL,AIR=1): Undetermined

4. Melting point (ºC): 76~78

5. Boiling point (ºC,Normal pressure): Undetermined

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive Index: Undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturated vapor pressure (kPa,60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Water) distribution Log value of coefficient: Undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility: Solution In ethanol, isooctane, carbon tetrachloride.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 79.65

2. Molar volume (m³/mol):233.1

3. isotonic ratio(90.2K)：602.7

4. Surface Tension(dyne/cm)：44.6

5. Polarizability(10-24cm³)：31.57

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 6.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 248

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

Sealed and protected from light , Store in a dry place

Synthesis method

Generally produced from o-bromochlorobenzene.

Purpose

It is used to treat adrenocortical cancer and its migratory cancer, and can also be used to treat increased cortisol caused by adrenal hyperplasia or tumors. Symptom.

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2,5-Dimethyl-1-phenylpyrrole-3-carbonylaldehyde

Structural formula

Business number	01TF
Molecular formula	C13H13NO
Molecular weight	199.25
label	2,5-Dimethyl-1-phenyl-1h-pyrrole-3-carbaldehyde, 2,5-Dimethyl-1-phenyl-1h-pyrrole-3-carboxaldehyde

Numbering system

CAS number:83-18-1

MDL number:MFCD00051494

EINECS number:201-458-6

RTECS number:None

BRN number:144790

PubChem ID:None

Physical property data

1. Physical property data

1. Character: Uncertain

2. Density (g/mL,25/4℃)：Not sure

3. Relative vapor density (g/mL,AIR=1): Unsure

4. Melting point (ºC): 89-90
5. Boiling point (ºC,Normal pressure):Uncertain

6. Boiling point (ºC,5.2kPa): Unsure

7. Refractive index: Uncertain

8. Flashpoint (ºC):Not sure
9. Specific optical rotation (º): Unsure

10. Autoignition point or ignition temperature (ºC): Unsure

11. Vapor pressure (kPa,25ºC): Unsure

12. Saturated vapor pressure (kPa,60ºC): Unsure

13. Heat of combustion (KJ/mol): Unsure

14. Critical temperature (ºC): Unsure

15. Critical pressure (KPa): Unsure

16. Oil and water (octanol/Log value of the partition coefficient (water): Uncertain

17. Explosion limit (%,V/V): Unsure

18. Lower explosion limit (%,V/V): Unsure

19. Solubility: Uncertain.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 22

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 223

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

2,3-Heptanedione

Structural formula

Business number	02AA
Molecular formula	C7H12O2
Molecular weight	128.17
label	2,3-heptanedione, Acetyl valeryl, CH3(CH2)3COCOCH3

Numbering system

CAS number:96-04-8

MDL number:MFCD00036550

EINECS number:202-472-5

RTECS number:None

BRN number:1700989

PubChem number:24901130

Physical property data

1. Properties: slightly yellow liquid.

2. Density (g/mL, 20℃): 0.92

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 18mmHg): 64

7. Refractive index: 1.415

8. Flash point (ºC): 41

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC) : Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined Determined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Slightly soluble in water, soluble in ethanol.

Toxicological data

None yet

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 34.53

2. Molar volume (cm³/mol): 138.3

3. Isotonic specific volume (90.2K ): 320.7

4. Surface tension (dyne/cm): 28.9

5. Polarizability (10-24cm3): 13.69

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 13

6. Topological molecular polar surface area (TPSA): 34.1

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 116

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond configuration centerQuantity: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxidizing agents.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire, heat sources and anti-static. The packaging is sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Synthesized from butyl acetoacetate and ethyl butyl ketone or mevalyl ketone.

Purpose

Mainly used for flavors such as cream, cheese, nuts, and rum.

estrone

Structural formula

Business number	015W
Molecular formula	C18H22O2
Molecular weight	270.37
label	estrogen, Estrone; estrone; 3-hydroxyestradiol 1,3,5-(10)-trien-17one; estrogen; oxysterol; estradiol; folliculin;, 1,3,5(10)-Estratrien-3-ol-17-one, 3-Hydroxy-1,3,5(10)-estratrien-17-one, Folliculin, Theelin, Kolpon, Ketohydrocyestrin, Oestrone, for uterine agenesis

Numbering system

CAS number:53-16-7

MDL number:MFCD00003620

EINECS number:200-164-5

RTECS number:KG8575000

BRN number:1915077

PubChem number:24278427

Physical property data

1. Properties: White to milky white crystalline powder

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g /mL, air=1): Undetermined

4. Melting point (ºC): 280

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific optical rotation (º): +158°～+165°

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure ( kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil-water (octanol/water) partition coefficient relationship Value: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Almost insoluble in water. Soluble in ethanol, chloroform, boiling ethanol, acetone, dioxane and vegetable oil. Slightly soluble in absolute ethanol, ether and alkali.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 78.04

2. Molar volume (cm³/mol): 232.1

3. Isotonic specific volume (90.2K ): 604.7

4. Surface tension (dyne/cm): 46.0

5. Polarizability (10-24cm³): 30.94

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 18

6. Topological molecule polar surface area 37.3

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 418

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 4

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Estrone is an estrogen secreted by mature ovarian follicles (mainly theca cells) and the corpus luteum. It has the same effect as estradiol and can promote and regulate female accessory sexual organs. development, prompting the emergence of female secondary sexual characteristics.

Storage method

Store in a sealed and protected place from light

Synthesis method

1. Made from 17β-estradiol under the action of 17β-hydroxysteroid dehydrogenase.

Purpose

1. It is mainly used to treat uterine hypoplasia, menstrual disorders, menopausal disorders, etc. It is rarely used due to its difficult source.