2-Methyl-2-propanethiol

Structural formula

Business number	01JZ
Molecular formula	C4H10S
Molecular weight	90.20
label	tert-butyl mercaptan, tert-butyl mercaptan, tert-butyl mercaptan

Numbering system

CAS number:75-66-1

MDL number:MFCD00004857

EINECS number:200-890-2

RTECS number:TZ7660000

BRN number:505947

PubChem number:24852052

Physical property data

1. Properties: colorless liquid with unpleasant odor. ^[1]

2. Melting point (℃): -0.5^[2]

3. Boiling point (℃): 62~65^[3]

4. Relative density (water=1): 0.80^[4]

5. Relative vapor density (air=1): 3.1^[5]

6. Saturated vapor pressure (kPa): 19.0 (20℃)^[6]

7. Critical pressure (MPa): 4.06^[7]

8. Octanol/water partition coefficient: 2.14^[8]

9. Flash point (℃): -26 (CC) ^[9]

10. Solubility: slightly soluble in water , miscible in ethanol, ether, soluble in heptane, etc. ^[10]

Toxicological data

1. Acute toxicity^[11]

LD50: 4729mg/kg (rat oral)

LC50 : 22200ppm (rat inhalation, 4h); 16500ppm (mice inhalation, 4h)

2. Irritation ^[12] Rabbit eye 84mg, causing irritation.

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No information available

4. Other harmful effects^[13] This substance is harmful to the environment and should be treated with special Pay attention to water pollution.

Molecular structure data

1. Molar refractive index: 28.44

2. Molar volume (cm³/mol): 108.6

3. Isotonic specific volume (90.2K ): 238.2

4. Surface tension (dyne/cm): 23.1

5. Polarizability (10^-24cm³)：11.27

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.5

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 1

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 25.1

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

1. Stability^[14] Stable

2. Incompatible substances^[15] Strong oxidants, acids, acid anhydrides, acid chlorides, alkali metals

3. Conditions to avoid contact^[16] Heating

4. Polymerization hazard^[17] No polymerization

5. Decomposition products^[18] Hydrogen sulfide

Storage method

Storage Precautions^[19] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 29°C. The packaging must be sealed and must not come into contact with air. They should be stored separately from oxidants, acids, alkali metals, etc. 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

Obtained from the reaction of sulfo-tert-butane and zinc sulfide in alcohol.

Purpose

Used as an organic synthesis intermediate to prepare synthetic rubber. ^[20]