propanoyl 2-oxopentanoate

• ChemBase ID: 813321
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: C(C(=O)C(=O)OC(=O)CC)CC
• Canonical SMILES: CCCC(=O)C(=O)OC(=O)CC
• InChI: InChI=1S/C8H12O4/c1-3-5-6(9)8(11)12-7(10)4-2/h3-5H2,1-2H3
• InChIKey: MNRGIYXCFWVASY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propanoyl 2-oxopentanoate
• IUPAC Traditional name: propanoyl 2-oxopentanoate
• Synonyms: ETHYL PROPIONYL PYRUVATE

Database IDs

• CAS Number: 13246-52-1

CALCULATED PROPERTIES

• Acid pKa: 17.380466
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0556738
• LogD (pH = 7.4): 2.0556738
• Log P: 2.0556738
• Molar Refractivity: 41.2828 cm^3
• Polarizability: 16.464851 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%