5-Oxooctanoic acid
Basic information
- CAS
3637-14-7- Standard SMILES
CCCC(=O)CCCC(=O)O- InChIKey
OHGVWVVPDOAZSH-UHFFFAOYSA-N- Molecular formula
- C8H14O3
- Average molar mass
- 158.19 g/mol
- Monoisotopic mass
- 158.0942943
Overview
5-Keto-n-caprylic acid is a medium-chain fatty acid.
Names & identifiers
- Preferred name
- 5-Oxooctanoic acid
- IUPAC
- 5-oxooctanoic acid
- English name
- 5-Oxooctanoic acid
- Molecular formula
- C8H14O3
- Molecular weight
- 158.2
Names & synonyms
5-Oxooctanoic acid3637-14-7Octanoic acid, 5-oxo-FEMA No. 4455NSC-1316196ID3A8OXKRDTXSID90189893RefChem:537609DTXCID501123845-oxo-octanoic acid5-Keto-n-caprylic acidMFCD01320168
Show more names
5-ketocaprylic acidBoldine Impurity 115-Oxooctanoic acid - [X69991]
UNII-6ID3A8OXKR5-OxooctanoicacidNSC131619SCHEMBL1873457CHEBI:180337LMFAOctanoic acid,5-oxo-LMFA01060019
Database identifiers
- CAS
3637-14-7- PubChem CID
- 280190
- DTXSID
DTXSID90189893- ChEBI
CHEBI:180337- UNII
- 6ID3A8OXKR
- Nikkaji
- J21.857J
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 140
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Solubility
Soluble in water
Soluble (in ethanol)
Physical DescriptionWhite solid; Fruity aroma with musky undertones
Physicochemical properties
- Melting point
- 34 °C · 34 °C
- Boiling point
- 156 · 156-162 °C(Press: 10 Torr)
- Density
- 1.038 · 1.038±0.06 g/cm3(Predicted)
- FEMA
- 4455 · 4455 | 5-OXOOCTANOIC ACID
- pka
- 4.62 · 4.62±0.10(Predicted)
- Odor
- fruity musky
- Odor Type
- fruity
- JECFA Number
- 1957 · 1957
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Additional notes
DefinitionChEBI: 5-Keto-n-caprylic acid is a medium-chain fatty acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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