5-Oxononanoic acid
Basic information
- CAS
3637-15-8- Standard SMILES
CCCCC(=O)CCCC(=O)O- InChIKey
IOLZRTYKQAFXFB-UHFFFAOYSA-N- Molecular formula
- C9H16O3
- Average molar mass
- 172.22 g/mol
- Monoisotopic mass
- 172.10994437
Overview
4-n-valeryl butyric acid is a medium-chain fatty acid.
Names & identifiers
- Preferred name
- 5-Oxononanoic acid
- IUPAC
- 5-oxononanoic acid
- English name
- 5-Oxononanoic acid
- Molecular formula
- C9H16O3
- Molecular weight
- 172.22
Names & synonyms
5-Oxononanoic acid3637-15-84-n-valeryl butyric acidMFCD013201625-oxo-nonanoic acidNonanoic acid, 5-oxo-5-OXONONANOICACIDLMFA01060024SCHEMBL11586982DTXSID70957698CHEBI:179513AKOS006277608
Show more names
5-Ketopelargonic acid
BS-50306CS-0152390E76393F207261
Database identifiers
- CAS
3637-15-8- PubChem CID
- 5282980
- DTXSID
DTXSID70957698- ChEBI
CHEBI:179513- Nikkaji
- J206.107D
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 152
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]
Physicochemical properties
- Melting point
- 69 °C · 69 °C
- Boiling point
- 140 · 140-141 °C(Press: 2 Torr)
- Density
- 1.02 · 1.020±0.06 g/cm3(Predicted)
- pka
- 4.62 · 4.62±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501
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-H312-H332
- Precautionary statements
- P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501
Chemistry & industry
Additional notes
DefinitionChEBI: 4-n-valeryl butyric acid is a medium-chain fatty acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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