2-Methyl-2-heptanethiol

Base Information

• Chemical Name: 2-Methyl-2-heptanethiol
• CAS No.: 763-20-2
• Molecular Formula: C8H18 S
• Molecular Weight: 146.297
• UN Number: 3023
• UNII: SWR39B4RNK
• DSSTox Substance ID: DTXSID9075290
• Nikkaji Number: J121.764J
• Wikipedia: 2-Methyl-2-heptanethiol
• Wikidata: Q19903065
• Mol file: 763-20-2.mol

Synonyms:2-Methyl-2-heptanethiol;2-methylheptane-2-thiol;2-Heptanethiol, 2-methyl-;763-20-2;2-Heptanethiol,2-methyl-;SWR39B4RNK;2-Methyl-2-heptylmercaptan;UNII-SWR39B4RNK;2-Methyl-2-heptanethiol [UN3023] [Poison];SCHEMBL367042;DTXSID9075290;1,1-Dimethylhexyl hydrosulfide #;2-METHYL-2-HEPTYL MERCAPTAN;Q19903065

Chemical Property of 2-Methyl-2-heptanethiol

Chemical Property:

• Vapor Pressure: 1.71mmHg at 25°C
• Melting Point: -70.34°C (estimate)
• Refractive Index: 1.4371 (estimate)
• Boiling Point: 173.2°C at 760 mmHg
• Flash Point: 47.3°C
• PSA: 38.80000
• Density: 0.837g/cm³
• LogP: 3.27510
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 146.11292175
• Heavy Atom Count: 9
• Complexity: 67
• Transport DOT Label: Poison Inhalation Hazard Flammable Liquid

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Toxic Gases & Vapors -> Other Toxic Gases & Vapors
• Canonical SMILES: CCCCCC(C)(C)S

Technology Process of 2-Methyl-2-heptanethiol

There total 4 articles about 2-Methyl-2-heptanethiol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 76.0%

2'-methyl-2'-heptyl 2,4,6-triisopropylthiobenzoate (82797-40-8) → 2-methylheptane-2-thiol (763-20-2,188831-88-1) + [2,4,6-tris(1-methylethyl)phenyl]methanol (4276-88-4)

Guidance literature:

With lithium aluminium tetrahydride;

DOI:10.1021/jo00141a010

Reference yield:

C10H20OS → 2-methylheptane-2-thiol (763-20-2,188831-88-1)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; at 0 - 20 ℃; for 2h; Inert atmosphere;

DOI:10.1021/jf506135c

Reference yield:

2-Methyl-2-heptanol (625-25-2) → 2-methylheptane-2-thiol (763-20-2,188831-88-1)

Guidance literature:

Multi-step reaction with 3 steps

1.1: hydrogen bromide; lithium bromide / water / 20 °C / Inert atmosphere

2.1: zinc sulfide / dichloromethane / 2 h / 20 °C / Inert atmosphere

2.2: 10 h / Inert atmosphere; Reflux

3.1: lithium aluminium tetrahydride / diethyl ether / 2 h / 0 - 20 °C / Inert atmosphere

With lithium aluminium tetrahydride; hydrogen bromide; zinc sulfide; lithium bromide; In diethyl ether; dichloromethane; water;

DOI:10.1021/jf506135c

upstream raw materials:

2'-methyl-2'-heptyl 2,4,6-triisopropylthiobenzoate

2-Methyl-2-heptanol

2-bromo-2-methylheptane

Downstream raw materials:

C₁₆H₃₄S₂

Refernces

• 1、 Beak, Peter,Becker, Peter D.. "Dipole-Stabilized Carbanions from Thioesters. Secondary α'-Lithio Carbamates and Tertiary α'-Lithio Thioesters". . p. 3855 - 3861. Retrieved 2007/10/02.