Ethyl 5-oxodecanoate
Basic information
- CAS
93919-00-7- Standard SMILES
CCCCCC(=O)CCCC(=O)OCC- InChIKey
ZAHUTEIIIFGYHV-UHFFFAOYSA-N- Molecular formula
- C12H22O3
- Average molar mass
- 214.3 g/mol
- Monoisotopic mass
- 214.15689456
Names & identifiers
- Preferred name
- Ethyl 5-oxodecanoate
- IUPAC
- ethyl 5-oxodecanoate
- English name
- ethyl 5-oxodecanoate
- Molecular formula
- C12H22O3
- Molecular weight
- 214.3
Names & synonyms
Ethyl 5-oxodecanoate93919-00-7Decanoic acid, 5-oxo-, ethyl esterUNII-46LCV03QA546LCV03QA5EINECS 299-982-3FEMA NO. 4457ZAHUTEIIIFGYHV-UHFFFAOYSA-DTXSID50239888RefChem:138834DTXCID00162379299-982-3
Show more names
5-Ketocapric acid ethyl ester5-Oxodecanoic acid ethyl ester
InChI=1/C12H22O3/c1-3-5-6-8-11(13)9-7-10-12(14)15-4-2/h3-10H2,1-2H3MFCD01320344Ethyl5-oxodecanoateSCHEMBL10412785ZAHUTEIIIFGYHV-UHFFFAOYSA-NAKOS016022952NS00022888F207866
Database identifiers
- CAS
93919-00-7- PubChem CID
- 3022909
- DTXSID
DTXSID50239888- UNII
- 46LCV03QA5
- EC Number
- 299-982-3
- Nikkaji
- J132.462D
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 10
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 187
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.943-0.953 (20 °C)
Solubility
Practically insoluble or insoluble in water
Soluble (in ethanol)
Boiling Point290-294 °C
Refractive Index1.433-1.439
Physical DescriptionColourless clear liquid; Strong rich fruity aroma
Physicochemical properties
- FEMA
- 4457 · 4457 | ETHYL 5-OXODECANOATE
- Odor
- fruity
- Odor Type
- fruity
- JECFA Number
- 1961 · 1961
- LogP
- 2.99 · 2.99
- Substances Added to Food (formerly EAFUS)
- 5 · ETHYL 5-OXODECANOATE
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: Decanoic acid, 5-oxo-, ethyl ester
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Chemistry & industry
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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