6-Oxohexanoic acid

HCID 440918

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Basic information

CAS: 928-81-4
Standard SMILES: O=CCCCCC(=O)O
InChIKey: PNPPVRALIYXJBW-UHFFFAOYSA-N
Molecular formula: C6H10O3
Average molar mass: 130.14 g/mol
Monoisotopic mass: 130.06299418

Overview

6-oxohexanoic acid is a medium-chain fatty acid comprising hexanoic acid carrying an oxo group at position 6. It is an aldehydic acid, a 6-oxo monocarboxylic acid, a straight-chain fatty acid, a medium-chain fatty acid and an omega-oxo fatty acid. It is functionally related to a hexanoic acid. It is a conjugate acid of a 6-oxohexanoate.

Names & identifiers

Preferred name: 6-Oxohexanoic acid
IUPAC: 6-oxohexanoic acid
English name: 6-oxohexanoic acid
Molecular formula: C6H10O3
Molecular weight: 130.14

Names & synonyms

6-Oxohexanoic acid928-81-4Hexanoic acid, 6-oxo-Adipate semialdehydeCHEBI:2490DTXSID50239146RefChem:105212DTXCID70161637822-766-2adipic semialdehyde5-formylvaleric acidHexan-1-one-6-carboxylate

Show more names

δ-Formylvaleric acidCytidine-2′-d-3′,5′-C-d2, N-acetyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-, 3′-[2-cyanoethyl bis(1-methylethyl)phosphoramidite], (2′S)- (9CI)

MFCD000575706-oxohexanoicacidadipic acid semialdehydedelta-Formylvaleric acidadipic monoaldehyde5formylvaleric acid5-formylpentanoic Acidadipic acid monoaldehyde

Database identifiers

CAS: 928-81-4
PubChem CID: 440918
DTXSID: DTXSID50239146
ChEBI: CHEBI:2490
EC Number: 822-766-2
Nikkaji: J12.274B

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 9
Formal charge: 0
Complexity: 98.5

Experimental & physicochemical properties

Physical DescriptionSolid

Physicochemical properties

Melting point: 85 °C · 85 °C(Solv: ethanol (64-17-5))
Boiling point: 151 · 151-153 °C(Press: 20 Torr)
Density: 1.15 g/cm3 · 1.15 g/cm3(Temp: 15 °C)
pka: 4.7 · 4.70±0.10(Predicted)
InChI: InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)
InChIKey: PNPPVRALIYXJBW-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCCC=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H302-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315-H302-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501

Chemistry & industry

Pharmacology

Cellular LocationsExtracellular

Applications

Uses6-Oxohexanoic acid can be used for sample preparation in microbial identification and plant physiology research, as well as as a raw material for animal feed, cosmetics, and pharmaceuticals.