ethyl 2-acetylpentanoate

• ChemBase ID: 258550
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C(C(=O)OCC)(C(=O)C)CCC
• Canonical SMILES: CCCC(C(=O)OCC)C(=O)C
• InChI: InChI=1S/C9H16O3/c1-4-6-8(7(3)10)9(11)12-5-2/h8H,4-6H2,1-3H3
• InChIKey: VHOACUZAQKMOEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-acetylpentanoate
• IUPAC Traditional name: ethyl 2-acetylpentanoate
• Synonyms: ethyl 2-acetylpentanoate

Database IDs

• MDL Number: MFCD00048563
• PubChem SID: 164314460
• PubChem CID: 95398

CALCULATED PROPERTIES

• Acid pKa: 10.894874
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1666656
• LogD (pH = 7.4): 2.1665294
• Log P: 1.9333339
• Molar Refractivity: 45.8331 cm^3
• Polarizability: 18.163218 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.92

Product Information

• Purity: 95%