Methyl octyl sulfide
Basic information
- CAS
3698-95-1- Standard SMILES
CCCCCCCCSC- InChIKey
AHCJTMBRROLNHV-UHFFFAOYSA-N- Molecular formula
- C9H20S
- Average molar mass
- 160.32 g/mol
- Monoisotopic mass
- 160.12857181
Names & identifiers
- Preferred name
- Methyl octyl sulfide
- IUPAC
- 1-methylsulfanyloctane
- English name
- Methyl n-octyl sulfide
- Molecular formula
- C9H20S
- Molecular weight
- 160.32
Names & synonyms
Methyl n-octyl sulfide3698-95-1methyl octyl sulfidemethyl(octyl)sulfane1-methylsulfanyloctaneOctane, 1-(methylthio)-Octyl methyl sulfideMethyl n-octyl sulphide2-ThiadecaneMFCD00039990n-octyl methyl sulfideL68L019D9G
Show more names
Methylthio octane1-(Methylthio)octaneMethyl octyl thioether
1-(Methylsulfanyl)octaneMethyl octyl sulphideSulfide, methyl octyl1-METHYLTHIOOCTANEUNII-L68L019D9Gmethylthio-octaneEINECS 223-029-2(METHYLTHIO)OCTANE
Database identifiers
- CAS
3698-95-1- PubChem CID
- 77289
- DTXSID
DTXSID00190470- UNII
- L68L019D9G
- EC Number
- 223-029-2
- Nikkaji
- J60.722C
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 25.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 7
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 52.7
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Sulfur Compounds
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.840-0.860 (20 °C)
Solubility
Soluble in water
Soluble (in ethanol)
Boiling Point217-219 °C
Refractive Index1.445-1.465
Physical Description
Colorless liquid with an unpleasant odor; [Chevron Phillips MSDS]
Clear colourless liquid; Pungent unpleasant odour
Physicochemical properties
- Melting point
- -47.39 °C · -47.39°C (estimate)
- Boiling point
- 218 °C · 218 °C
- Density
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 ClassificationNot Classified
Hazard information
Regulatory InformationChemical: Octane, 1-(methylthio)-
Hazards SummaryContains 1.9% methyl 2-octyl sulfide (CAS# 58157-45-2) and 1% methyl 3-octyl sulfide (CAS# not established); [Chevron Phillips MSDS] See Diethyl sulfide.
Hazard Classes and CategoriesNot Classified
Safety data
- hs_code
- 2930.90.9250
Chemistry & industry
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Suppliers
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Related reactions
4 records
Compound notes
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