2-oxopentanoic acid

• ChemBase ID: 108112
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: CCCC(=O)C(=O)O
• Canonical SMILES: CCCC(=O)C(=O)O
• InChI: InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
• InChIKey: KDVFRMMRZOCFLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxopentanoic acid
• IUPAC Traditional name: α-oxopentanoic acid; α-oxovaleric acid
• Synonyms: α-Ketovalerate; α-Oxovaleric acid; 2-Ketopentanoic acid; 2-Oxo-n-valeric acid; Alpha-Ketovaleric acid; α-Ketovaleric acid; 2-Oxopentanoic acid; 2-Oxovaleric acid; α-KETO-n-VALERIC ACID; α-酮戊酸; 2-戊酮酸; 2-氧代戊酸

Database IDs

• CAS Number: 1821-02-9
• EC Number: 217-340-2
• MDL Number: MFCD00066435
• Beilstein Number: 635884
• PubChem SID: 24886903; 162093976
• PubChem CID: 74563
• CHEBI ID: 33033
• CHEMBL: 1162544
• Chemspider ID: 67142
• Wikipedia Title: Alpha-Ketovaleric_acid

CALCULATED PROPERTIES

• Acid pKa: 3.380774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.89499205
• LogD (pH = 7.4): -2.1967227
• Log P: 1.2109785
• Molar Refractivity: 27.2176 cm^3
• Polarizability: 10.62324 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 7-9 °C(lit.)
• Boiling Point: 88-90 °C/12 mmHg(lit.)
• Flash Point: 201.2 °F; 94 °C
• Density: 1.110 g/mL at 20 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (T)
• Linear Formula: CH3CH2CH2COCOOH

DETAILS

Sigma Aldrich - 75950

Packaging
5, 25 mL in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 75950.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.