3-Oxopentanoic acid

HCID 439684

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Basic information

CAS: 10191-25-0
Standard SMILES: CCC(=O)CC(=O)O
InChIKey: FHSUFDYFOHSYHI-UHFFFAOYSA-N
Molecular formula: C5H8O3
Average molar mass: 116.11 g/mol
Monoisotopic mass: 116.04734412

Overview

3-oxopentanoic acid is a 3-oxo fatty acid and an oxopentanoic acid. It is a conjugate acid of a 3-oxopentanoate.

Names & identifiers

Preferred name: 3-Oxopentanoic acid
IUPAC: 3-oxopentanoic acid
English name: 3-OxopentanoicAcid
Molecular formula: C5H8O3
Molecular weight: 116.12

Names & synonyms

3-Oxopentanoic acid10191-25-03-oxovaleric acidbeta-Ketopentanoate090PW368EPCHEBI:27401DTXSID50331432RefChem:1068436DTXCID002825263-Oxopentanoicacid3-oxo-pentanoic acidPentanoic acid, 3-oxo-

Show more names

β-Ketopentanoic Acid3-Oxopentanoic acid, tech. 85 %

3-Ketovaleric acid3-Ketopentanoic AcidMFCD110404343-keto valeric acid3-oxidanylidenepentanoic acid3-oxovaleratePropionylacetic Acid3-Oxo-n-valeric Acid

Database identifiers

CAS: 10191-25-0
PubChem CID: 439684
DTXSID: DTXSID50331432
ChEBI: CHEBI:27401
UNII: 090PW368EP
Nikkaji: J206.092B

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 106

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]

Physicochemical properties

Melting point: 65 · 65-66 °C (decomp)(Solv: ethyl ether (60-29-7); hexane (110-54-3))
Boiling point: 238.6 · 238.6±23.0 °C(Predicted)
Density: 1.129 · 1.129±0.06 g/cm3(Predicted)
storage temp.: 0 · Store at 0-8 °C
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
pka: 3.51 · 3.51±0.32(Predicted)
form: Solid
color: White to Pale Beige
FDA UNII: 90 PW368EP · 090PW368EP
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 · P280-P302+P352-P362+P364
HS Code: 2918300090 · 2918300090