CAS 14109-72-9 1-Methylthio-2-propanone (HCID 6430713)

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Basic information

CAS: 14109-72-9
Standard SMILES: CSCC(C)=O
InChIKey: UKFADLGENFFWHR-UHFFFAOYSA-N
Molecular formula: C4H8OS
Average molar mass: 104.17 g/mol
Monoisotopic mass: 104.02958588

Overview

(Methylthio)acetone is a ketone.

Names & identifiers

Preferred name: 1-Methylthio-2-propanone
IUPAC: 1-methylsulfanylpropan-2-one
English name: 1-Methylthio-2-propanone
Molecular formula: C4H8OS
Molecular weight: 104.17

Names & synonyms

1-methylthio-2-propanone14109-72-9(Methylthio)acetone2-Propanone, 1-(methylthio)-1-(methylsulfanyl)propan-2-one1-(methylthio)-2-propanone2-Thia-4-pentanoneFEMA No. 3882alpha(Methylthio)acetoneS6V0DW7BQA1-Methylthio-2-propanone [FHFI]alpha-(Methylthio)propanone

Show more names

Methylthio propanone1-Methylthiopropanone1-(methylthio)acetoneacetonyl methyl sulfideAcetonyl methyl sulphide(Methylthio)acetone, 98+%1-(Methylthio)propan-2-one3-(Methylthio)-2-propanone

DTXSID30161572.ALPHA.(METHYLTHIO)ACETONE.ALPHA.-(METHYLTHIO)PROPANONERefChem:434686DTXCID5084063(Methylthio)acetone, alpha(Methylthio)acetone604-217-71-methylsulfanylpropan-2-one

Database identifiers

CAS: 14109-72-9
PubChem CID: 6430713
DTXSID: DTXSID30161572
ChEBI

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 42.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 6
Formal charge: 0
Complexity: 51.5

Experimental & physicochemical properties

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

Density0.967-0.973

Flavoring AgentsEU Flavoring substances

Solubility · 3 items

very slightly

very slightly soluble in water; soluble in alcohols and oils

(in ethanol)

Boiling Point · 2 items

35.00 to 40.00 °C. @ 15.00 mm Hg

35-40 °C (15 mm Hg)

Refractive Index1.395-1.405

Physicochemical properties

Boiling point: 69 · 69-70°C 30mm
Density: 1 · 1,023 g/cm3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1383 reports by companies from 5 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationChemical: 2-Propanone, 1-(methylthio)-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

ridadr: 1224
risk_code: 10
Symbol(GHS): GHS02
safety_code: 23-24/25
hazard_class: 3
packing_group: III
Hazard statements: H226
Precautionary statements: P210-P240-P241-P280a-P303+P361+P353-P501a

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

Use Classification · 5 items

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Applications

Uses1-Methylthio-2-propanone is an important raw material and intermediate used in organic synthesis, pharmaceuticals agrochemicals and dyestuff fields.