Octanethiol

Description

Octanethiol · CAS 31511-35-0 · C8H18S. UNII K908VW4U2S. Boiling Point: 154-166 °C; Boiling Point: 155 °C; Melting Point: -74 °C.

Identification

CAS Registry Number	31511-35-0
PubChem CID	8851
Molecular formula	C8H18S
IUPAC name	2,4,4-trimethylpentane-2-thiol
UNII (FDA)	K908VW4U2S

Computed Descriptors

Molecular Weight	146.30
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	146.11292175
Monoisotopic Mass	146.11292175
Topological Polar Surface Area	1
Heavy Atom Count	9
Formal Charge	0

Physical & Chemical Properties

Boiling Point	154-166 °C
Boiling Point	155 °C
Melting Point	-74 °C
Flash Point	115 °F (46 °C) (Open cup)
Flash Point	46 °C o.c.
Density	0.848 at 15.5 °C
Density	0.848 @ 15.5°C
Vapor Density	5.0 (Air = 1)
Vapor Pressure	4.93 [mmHg]
Vapor Pressure	5.2 [mm Hg] @25 °C

Physical description & handling notes

• Colorless liquid; [HSDB]
• COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.
• Colorless liquid
• Solubility in water: none
• Relative density (water = 1): 0.85
• Relative vapor density (air = 1): 5.0

GHS Hazard Classification

Reported hazard statements	H226 (100%), H301 (99.8%), H312 (100%), H330 (100%)

Documented Uses

• Used as a lubricant additive and polymer modifier; [Hawley]
• Polymer modification; lubricant additive
• Thiols can be prepared by a variety of methods. The most-utilized of these synthetic methods for tertiary and secondary thiols is acid-catalyzed synthesis; for normal and secondary thiols, the most-utilized methods are free-radical-initiated, alcohol substitution, or halide substitution; for mercaptoalcohols, the most-utilized method is oxirane addition; and for mercaptoacids and mercaptonitriles, the most-utilized methods are Michael-type additions. /Thiols/
• 2-Pentanethiol, 2,4,4-trimethyl-: ACTIVE
• The metabolic pathways of thiols include oxidation to unstable sulfenic acids (RSOH), which may be oxidized to the corresponding sulfinic (RSO2H) and sulfonic acids (RSO3H); methylation to yield methyl sulfides, which can be oxidized to methyl sulfoxides and sulfones; reaction with endogenous thiols such as glutathione to form mixed disulfides; conjugation with glucuronic acid; and oxidation of the alpha-carbon resulting in desulfuration and formation of an aldehyde intermediate. /Thiols/

Synonyms

tert-Octyl mercaptan; tert-Octanethiol; 2,4,4-Trimethyl-2-pentanethiol; 2,4,4-Trimethylpentane-2-thiol; T-OCTYL MERCAPTAN; 2-Pentanethiol, 2,4,4-trimethyl-; T-octanethiol; HSDB 6319; EINECS 205-490-1; UNII-K908VW4U2S; BRN 1732867; TERT-OCTYLTHIOL; UN3023; DTXSID9059707; T-OCTYL MERCAPTAN [HSDB]; 2,4,4-Trimethyl-pentan-2-thiol

Frequently Asked Questions

What are the CAS number and molecular formula of Octanethiol?

CAS 31511-35-0; molecular formula C8H18S; molecular weight — g/mol.

What other names is Octanethiol known by?

tert-Octyl mercaptan, tert-Octanethiol, 2,4,4-Trimethyl-2-pentanethiol, 2,4,4-Trimethylpentane-2-thiol, T-OCTYL MERCAPTAN, 2-Pentanethiol, 2,4,4-trimethyl-.

Is Octanethiol classified as hazardous?

Hazard statements reported: H226, H301, H312, H330.

What are the key physical properties of Octanethiol?

Boiling Point: 154-166 °C; Boiling Point: 155 °C; Melting Point: -74 °C; Flash Point: 115 °F (46 °C) (Open cup).

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.