Basic information
- CAS
13139-94-1- Standard SMILES
CCCCCCCC(=O)C(=O)O- InChIKey
SHDOPXQMNJDYDK-UHFFFAOYSA-N- Molecular formula
- C9H16O3
- Average molar mass
- 172.22 g/mol
- Monoisotopic mass
- 172.10994437
Overview
2-oxononanoic acid is a nine-carbon straight-chain 2-oxo monocarboxylic acid. It is functionally related to a nonanoic acid. It is a conjugate acid of a 2-oxononanoate.
Names & identifiers
- Preferred name
- 2-Oxononanoic acid
- IUPAC
- 2-oxononanoic acid
- English name
- 2-Ketopelargonic acid
- Molecular formula
- C9H16O3
- Molecular weight
- 172.22
Names & synonyms
2-oxononanoic acid13139-94-1n-heptanoyl acetic acidNonanoic acid, 2-oxo-2-oxo-nonanoic acidoxononanoic acidNonanoic acid, oxo-2-Ketopelargonic acid2-oxononanoicacidNCIOpen2_001286SCHEMBL3016254CHEBI:55523
Show more names
DTXSID90293520SHDOPXQMNJDYDK-UHFFFAOYSA-NNAA13994NSC90358LMFA01060022NSC 90358NSC-90358EN300-128962
Database identifiers
- CAS
13139-94-1- PubChem CID
- 259793
- DTXSID
DTXSID90293520- ChEBI
CHEBI:55523- Nikkaji
- J206.104J
Properties
Computed structural properties
- XLogP
- 2.7
- 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
- 67 · 67-68 °C
- Boiling point
- 113 · 113-122 °C(Press: 7 Torr)
- Density
- 1.02 · 1.020±0.06 g/cm3(Predicted)
- pka
- 2.67 · 2.67±0.54(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers2 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
成都卡麦尔医药科技有限公司028-67136579 15828051124 · [email protected]
Additional notes
DefinitionChEBI: A nine-carbon straight-chain 2-oxo monocarboxylic acid.
Related reactions
2 records
Compound notes
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