Basic information
- CAS
61837-77-2- Standard SMILES
CCCCCC(=O)CCSC- InChIKey
VBKCFHVICLIRLW-UHFFFAOYSA-N- Molecular formula
- C9H18OS
- Average molar mass
- 174.31 g/mol
- Monoisotopic mass
- 174.10783637
Names & identifiers
- Preferred name
- 1-(Methylthio)-3-octanone
- IUPAC
- 1-methylsulfanyloctan-3-one
Names & synonyms
1-(Methylthio)-3-octanone61837-77-21-(Methylthio)octan-3-one3-Octanone, 1-(methylthio)-J740.289I1Q30MEB85IDTXSID30336061RefChem:4280221-Methyl sulfanyl octan-3-oneDTXCID802871503-Octanone, 1-methylthioUNII-1Q30MEB85I
Show more names
1-(METHYLSULFANYL)OCTAN-3-ONESCHEMBL18338906VBKCFHVICLIRLW-UHFFFAOYSA-NAKOS013482721Q27252736
Database identifiers
- CAS
61837-77-2- PubChem CID
- 528762
- DTXSID
DTXSID30336061- UNII
- 1Q30MEB85I
- Nikkaji
- J740.289I
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 102
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.920-0.930
Solubility
Insoluble in water; Soluble in non-polar solvents
Soluble (in ethanol)
Boiling Point254-255 °C
Refractive Index1.461-1.463
Physical DescriptionClear colourless liquid; Meaty aroma with dairy undertones upon dilution
Chemistry & industry
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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