1-Phenylethanethiol

HCID 141850

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 33877-11-1
Standard SMILES: CC(S)c1ccccc1
InChIKey: QZZBJCFNHPYNKO-UHFFFAOYSA-N
Molecular formula: C8H10S
Average molar mass: 138.23 g/mol
Monoisotopic mass: 138.05032132

Overview

1-Phenylethane-1-thiol is a member of benzenes.

Names & identifiers

Preferred name: 1-Phenylethanethiol
IUPAC: 1-phenylethanethiol
English name: (S)-1-Phenylethanethiol
Molecular formula: C8H10S
Molecular weight: 138.23

Names & synonyms

1-Phenylethanethiol6263-65-6Benzenemethanethiol, alpha-methyl-62EE7Q6MB0NSC-66561FEMA NO. 4061DTXSID60863734RefChem:435703DTXCID108123131-phenylethane-1-thiol1-Phenylethyl mercaptanBenzenemethanethiol, .alpha.-methyl-

Show more names

(S)-1-PHENYLETHANETHIOL(S)-1-phenethyl mercaptan(S)-1-phenylethane-1-thiol(1S)-1-phenylethane-1-thiolBenzenemethanethiol, α-methyl-, (αS)-(1S)-1-Phenylethane-1-thiol(1S)-1-Phenylethane-1-thiol

(+/-)-1-PhenylethylmercaptanMFCD000535151-phenethyl mercaptanUNII-62EE7Q6MB0phenylethanethiolBenzenemethanethiol, alpha-methyl-, (S)-1-phenyl-ethanethiol1-phenylethylmercaptan

Database identifiers

CAS: 33877-11-1、6263-65-6
PubChem CID: 141850
DTXSID: DTXSID60863734
ChEBI: CHEBI:185003
UNII: 62EE7Q6MB0
EC Number: 613-066-6
Nikkaji: J475.281C

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 74.6

Experimental & physicochemical properties

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

Density1.017-1.021

Flavoring AgentsEU Flavoring substances

Solubility · 2 items

Insoluble in water

Soluble (in ethanol)

Boiling Point207-208 °C

Refractive Index1.579-1.585

Physicochemical properties

Melting point: -30 °C · -30°C (estimate)
Boiling point: 213.67 °C · 213.67°C (estimate)
Density: 1.022 · 1.0220
refractive index: 1.5593 · 1.5593
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: 10.12 · 10.12±0.10(Predicted)
Appearance: Colorless to light yellow Liquid
LogP: 2.939 · 2.939 (est)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1419) of reports.

Warning

H302 (93.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1419 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.