Isobutyl mercaptan

HCID 10558

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Basic information

CAS: 513-44-0
Standard SMILES: CC(C)CS
InChIKey: BDFAOUQQXJIZDG-UHFFFAOYSA-N
Molecular formula: C4H10S
Average molar mass: 90.19 g/mol
Monoisotopic mass: 90.05032132

Overview

Isobutanethiol has been reported in Psidium guajava and Mephitis mephitis with data available.

Names & identifiers

Preferred name: Isobutyl mercaptan
IUPAC: 2-methylpropane-1-thiol
English name: Isobutanethiol
Molecular formula: C4H10S
Molecular weight: 90.1872

Names & synonyms

Isobutyl mercaptan2-METHYL-1-PROPANETHIOL2-Methylpropane-1-thiolIsobutanethiol1-Propanethiol, 2-methyl-Isobutyl thiol2-Methylpropyl mercaptanEINECS 208-162-6BRN 17308909H070UFP2XISOBUTYL MERCAPTAN [MI]DTXSID9060156

Show more names

FEMA NO. 3874BDFAOUQQXJIZDG-UHFFFAOYSA-4-01-00-01605 (Beilstein Handbook Reference)2-METHYL-1-PROPANETHIOL [FHFI]RefChem:791632DTXCID2040999InChI=1/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3513-44-0

Database identifiers

CAS: 513-44-0
PubChem CID: 10558
DTXSID: DTXSID9060156
UNII: 9H070UFP2X
EC Number: 208-162-6
Nikkaji: J6.281B

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 5
Formal charge: 0
Complexity: 17.6

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.829-0.836

Flavoring AgentsEU Flavoring substances

Solubility · 2 items

soluble in oil and alcohol

(in ethanol)

Boiling Point · 2 items

88.50 °C. @ 760.00 mm Hg

87-89 °C

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1468 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.