3-Oxohexanoic acid
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Basic information
- CAS
4380-91-0- Standard SMILES
CCCC(=O)CC(=O)O- InChIKey
BDCLDNALSPBWPQ-UHFFFAOYSA-N- Molecular formula
- C6H10O3
- Average molar mass
- 130.14 g/mol
- Monoisotopic mass
- 130.06299418
Names & identifiers
- Preferred name
- 3-Oxohexanoic acid
- IUPAC
- 3-oxohexanoic acid
- English name
- Hexanoic acid, 3-oxo-
- Molecular formula
- C6H10O3
- Molecular weight
- 130.1418
Names & synonyms
3-Oxohexanoic acid4380-91-03-oxo-hexanoic acid3-ketohexanoic acidGE57VKD6VZCHEBI:28422DTXSID20331429RefChem:1068434DTXCID20282523Hexanoic acid, 3-oxo-butanoylacetic acid3-keto-n-caproic acid
Show more names
3-Oxidanylidenehexanoic acidMFCD192280962-oxopentanecarboxylic acidss-Ketocapronsaure3-OxohexanoicacidUNII-GE57VKD6VZSCHEMBL81438SCHEMBL10991054
Database identifiers
- CAS
4380-91-0- PubChem CID
- 439658
- DTXSID
DTXSID20331429- ChEBI
CHEBI:28422- UNII
- GE57VKD6VZ
- Nikkaji
- J206.094I
Properties
Computed structural propertiesFilling in
- XLogP
- 0.5
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 117
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- FDA UNII
- 57 VKD6VZ · GE57VKD6VZ
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
- Precautionary statements
- 264 · P264-P270-P280-P301+P312-P305+P351+P338-P330-P337+P313-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-H319
- Precautionary statements
- P264-P270-P280-P301+P312-P305+P351+P338-P330-P337+P313-P501
Chemistry & industry
Pharmacology
Metabolite PathwaysFatty Acid Biosynthesis
Applications
Uses3-Oxohexanoic Acid is an enzymatic metabolite and a building block for bacterial autoinducers.
Additional notes
DefinitionChEBI: 3-oxohexanoic acid is a 3-oxo monocarboxylic acid. It is functionally related to a hexanoic acid.
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Related reactions
2 records
Compound notes
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