ethyl 2-methyl-3-oxohexanoate

• ChemBase ID: 248451
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C(C(=O)OCC)(C(=O)CCC)C
• Canonical SMILES: CCCC(=O)C(C(=O)OCC)C
• InChI: InChI=1S/C9H16O3/c1-4-6-8(10)7(3)9(11)12-5-2/h7H,4-6H2,1-3H3
• InChIKey: ZHDUQUQKEAZVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-3-oxohexanoate
• IUPAC Traditional name: ethyl 2-methyl-3-oxohexanoate
• Synonyms: ethyl 2-methyl-3-oxohexanoate

Database IDs

• MDL Number: MFCD00068090
• PubChem SID: 164304361
• PubChem CID: 34537

CALCULATED PROPERTIES

• Acid pKa: 10.2667055
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.422627
• LogD (pH = 7.4): 2.4220493
• Log P: 2.189301
• Molar Refractivity: 45.859 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%