2-Keto-n-heptylic acid
Basic information
- CAS
13088-48-7- Standard SMILES
CCCCCC(=O)C(=O)O- InChIKey
IDDYNNYMUPHFMO-UHFFFAOYSA-N- Molecular formula
- C7H12O3
- Average molar mass
- 144.17 g/mol
- Monoisotopic mass
- 144.07864424
Overview
2-Keto-n-heptylic acid is an oxo carboxylic acid.
Names & identifiers
- Preferred name
- 2-Keto-n-heptylic acid
- IUPAC
- 2-oxoheptanoic acid
- English name
- 2-Oxoheptanoic acid
- Molecular formula
- C7H12O3
- Molecular weight
- 144.17
Names & synonyms
2-Keto-n-heptylic acid2-oxo-heptanoic acidRefChem:10635532-oxoheptanoic acid13088-48-7Heptanoic acid, 2-oxo-MFCD192280802-ketoenanthic acidoxoheptanoic acid2-oxoheptanoicacidLMFA01060011SCHEMBL128063
Show more names
2-Oxoheptanoic acid ≥93%
SCHEMBL2362921SCHEMBL9221251DTXSID20415258CHEBI:179405AKOS006381621A11260
Database identifiers
- CAS
13088-48-7- PubChem CID
- 5282977
- DTXSID
DTXSID20415258- ChEBI
CHEBI:179405- Nikkaji
- J206.095G
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 129
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]
Physicochemical properties
- Melting point
- 29 · 29-30 °C
- Boiling point
- 108 · 108-111 °C(Press: 17 Torr)
- Density
- 1.061 · 1.061±0.06 g/cm3(Predicted)
- pka
- 2.73 · 2.73±0.54(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
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
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 2-Keto-n-heptylic acid is an oxo carboxylic acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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