1-Mercapto-2-propanone

HCID 520144

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Basic information

CAS: 24653-75-6
Standard SMILES: CC(=O)CS
InChIKey: USVCRBGYQRVTNK-UHFFFAOYSA-N
Molecular formula: C3H6OS
Average molar mass: 90.15 g/mol
Monoisotopic mass: 90.01393581

Overview

1-Mercapto-2-propanone is a ketone.

Names & identifiers

Preferred name: 1-Mercapto-2-propanone
IUPAC: 1-sulfanylpropan-2-one
English name: 2-Propanone, 1-mercapto-
Molecular formula: C3H6OS
Molecular weight: 90.14

Names & synonyms

1-Mercapto-2-propanone1-sulfanylpropan-2-oneMercaptoacetone24653-75-62-Propanone, 1-mercapto-YAZ3C89IVG2-PROPANONE, MERCAPTO-3-MERCAPTO-2-PROPANONEFEMA NO. 3856DTXSID501793961-MERCAPTO-2-PROPANONE [FHFI]RefChem:433421

Show more names

1-mercapto-2-Propanone USP/EP/BP2-Propanone, 1-mercapto- USP/EP/BP

DTXCID80101887639-011-61-Sulfanylacetonemercapto-2-propanoneUNII-YAZ3C89IVG1-Mercaptopropan-2-one2-Propanone, 1-mercapto- (8CI,9CI)acetonylmercaptan

Database identifiers

CAS: 24653-75-6
PubChem CID: 520144
DTXSID: DTXSID50179396
ChEBI: CHEBI:89835
UNII: YAZ3C89IVG
EC Number: 639-011-6
Nikkaji: J346.159I

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 18.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 5
Formal charge: 0
Complexity: 42.2

Experimental & physicochemical properties

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

Density0.817-0.847

Flavoring AgentsEU Flavoring substances

Solubility · 3 items

slightly

soluble in oil and alcohol

(in ethanol)

Boiling Point · 2 items

47.00 to 49.00 °C. @ 19.00 mm Hg

47-49 °C (19 mm Hg)

Melting Point112 - 114 °C

Physicochemical properties

Melting point: 45 °C · 45 °C
Boiling point: 130 · 130-135 °C(Press: 10 Torr)
Density: 1.01 · 1.010±0.06 g/cm3(Predicted)
FLAVIS Number: 12.143 · 12.143 | 1-Mercaptopropan-2-one
FEMA: 3856 · 3856 | 1-MERCAPTO-2-PROPANONE
pka: 7.94 · 7.94±0.10(Predicted)
JECFA Number: 557 · 557
LogP: 0.32 · 0.32
Substances Added to Food (formerly EAFUS): 1 · 1-MERCAPTO-2-PROPANONE
FDA UNII: 3 C89IVG · YAZ3C89IVG
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 60.9% (78 of 128) of all reports.

Warning

H302 (30.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 128 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information2-Propanone, 1-mercapto-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (30.5%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H302
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P