Basic information
- CAS
14129-48-7- Standard SMILES
CCCC=CC(=O)CC- InChIKey
JPTOCTSNXXKSSN-UHFFFAOYSA-N- Molecular formula
- C8H14O
- Average molar mass
- 126.2 g/mol
- Monoisotopic mass
- 126.10446507
Overview
Methylheptenone is an enone.
Names & identifiers
- Preferred name
- 4-Octen-3-one
- IUPAC
- oct-4-en-3-one
Names & synonyms
Oct-4-en-3-one4-Octen-3-one14129-48-7UNII-5Q55OU7FEN5Q55OU7FENDTXSID1065712(E)-oct-4-en-3-oneOct4en3oneRefChem:100245DTXCID8034588FEMA NO. 43284-OCTEN-3-ONE [FHFI]
Show more names
(E,Z)-4-OCTEN-3-ONEJPTOCTSNXXKSSN-VOTSOKGWSA-NmethylheptenonSCHEMBL160884SCHEMBL23728336CHEBI:177003oct-4-en-3-one;4-Octen-3-one
Database identifiers
- CAS
14129-48-7- PubChem CID
- 84216
- DTXSID
DTXSID1065712- ChEBI
CHEBI:177003- EC Number
- 639-042-5
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 103
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aliphatic Ketones, Other
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.840-0.844
Solubility
Sparingly soluble in water; soluble in many non-polar solvents
Soluble (in ethanol)
Boiling Point77-79 °C (20 mm Hg)
Refractive Index1.442-1.448
Physical DescriptionClear colourless or pale yellow liquid; Coconut, fruity aroma
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports.
Not Classified
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazards SummarySee Mesityl oxide and 6-Methylhept-5-en-2-one.
Hazard Classes and CategoriesNot Classified
Chemistry & industry
Uses & manufacturing
UsesReportedly used as a food additive; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information4-Octen-3-one: INACTIVE
Related reactions
4 records
Compound notes
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