4-oxo(3,4,5-13C3)pentanoic acid

• ChemBase ID: 176051
• Molecular Formular: C5H8O3
• Molecular Mass: 119.09318451
• Monoisotopic Mass: 119.05740863
• SMILES: [13CH3][13C](=O)[13CH2]CC(=O)O
• Canonical SMILES: [13CH3][13C](=O)[13CH2]CC(=O)O
• InChI: InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/i1+1,2+1,4+1
• InChIKey: JOOXCMJARBKPKM-STGVANJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo(3,4,5-^1^3C₃)pentanoic acid
• IUPAC Traditional name: 4-oxo(3,4,5-^1^3C₃)pentanoic acid
• Synonyms: 3-Acetylpropionic-13C3 Acid; 3-Oxobutanecarboxylic-13C3 Acid; 4-Ketovaleric-13C3 Acid; 4-Oxopentanoic-13C3 Acid; 4-Oxovaleric-13C3 Acid; Laevulinic-13C3 Acid; Levulic-13C3 Acid; NSC 3716-13C3; β-Acetylpropionic-13C3 Acid; γ-Ketovaleric-13C3 Acid; Levulinic-13C3 Acid; 4-Oxopentanoic-13C3 Acid

Database IDs

• PubChem SID: 164231961
• PubChem CID: 71751385

CALCULATED PROPERTIES

• Acid pKa: 4.321649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2731656
• LogD (pH = 7.4): -3.0159836
• Log P: -0.06885745
• Molar Refractivity: 27.0881 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

• Solubility: Chloroform; Dichloromethane; Methanol; Tetrahydrofuran
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - O859922

4-Oxopentanoic Acid is produced from marine algal biomass Gelidium amansii. Thermophilic bacteria growth inhibitor.

REFERENCES

• Thomasser, C. et al. Appl. Biochem. Biotech. 98, 765 (2002)
• Jeong G. et al.: Appl. Biochem. Biotech. 161, 41 (2010)