Basic information
- CAS
13678-58-5- Standard SMILES
CCC(=O)CSC- InChIKey
GOAGGJDTOMPTSA-UHFFFAOYSA-N- Molecular formula
- C5H10OS
- Average molar mass
- 118.2 g/mol
- Monoisotopic mass
- 118.04523611
Overview
1-(Methylthio)-2-butanone is a ketone.
Names & identifiers
- Preferred name
- 1-(Methylthio)-2-butanone
- IUPAC
- 1-methylsulfanylbutan-2-one
- English name
- 1-(Methylthio)-2-butanone
- Molecular formula
- C5H10OS
- Molecular weight
- 118.2
Names & synonyms
1-(Methylthio)-2-butanone13678-58-51-(methylsulfanyl)butan-2-one2-Butanone, 1-(methylthio)-1-(methyl thio)-2-butanoneMethylthiomethyl ethyl ketoneUNII-KPY19W300GKPY19W300GEINECS 237-169-7DTXSID4065577FEMA 32071-(METHYL THIO)-2-BUTANONE [FHFI]
Show more names
Methylthio ButanoneMethylthiobutyl ketone1-(Methylthio)-2-butanone USP/EP/BP1-(Methylthio)butan-2-one - [M93807]
RefChem:747231-(Methylsulphanyl)butan-2-oneDTXCID8034378237-169-71-methylsulfanylbutan-2-one1-(Methylthio)butan-2-one1-Methylthio-2-butanoneFEMA No. 3207
Database identifiers
- CAS
13678-58-5- PubChem CID
- 61656
- DTXSID
DTXSID4065577- ChEBI
CHEBI:173450- UNII
- KPY19W300G
- EC Number
- 237-169-7
- Nikkaji
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 61.1
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.997 (22 °C)
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point52-53 °C (8 mm Hg)
Refractive Index1.470-1.485
Physical Descriptioncolourless liquid; odour remniscient of mushroom with a characterisitic garlic undertone
Physicochemical properties
- Boiling point
- 52 · 52-53°C (8 mm Hg)
- Density
- 0.997 g/cm3 · 0.9970 g/cm3(Temp: 22 °C)
- FEMA
- 3207 · 3207 | 1-(METHYLTHIO)-2-BUTANONE
- FLAVIS Number
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2-Butanone, 1-(methylthio)-
2-Butanone, 1-(methylthio)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- tsca
- TSCA listed
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information2-Butanone, 1-(methylthio)-: INACTIVE
Applications
Description1-(Methylthio)-2-butanone has an odor reminiscent of mushroom, with a characteristic garlic undertone. Can be synthesized from chloro- 1 -butan-2-one.
OccurrenceReported found as a constituent in coffee aroma
Preparation methods
PreparationFrom chloro-1-butan-2-one
Suppliers40 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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