ethyl 6-methyl-3-oxoheptanoate

• ChemBase ID: 276466
• Molecular Formular: C10H18O3
• Molecular Mass: 186.24812
• Monoisotopic Mass: 186.12559444
• SMILES: C(C(=O)OCC)C(=O)CCC(C)C
• Canonical SMILES: CCOC(=O)CC(=O)CCC(C)C
• InChI: InChI=1S/C10H18O3/c1-4-13-10(12)7-9(11)6-5-8(2)3/h8H,4-7H2,1-3H3
• InChIKey: LLAQANOMMFENEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methyl-3-oxoheptanoate
• IUPAC Traditional name: ethyl 6-methyl-3-oxoheptanoate
• Synonyms: ethyl 6-methyl-3-oxoheptanoate

Database IDs

• MDL Number: MFCD03844432
• PubChem SID: 164332376
• PubChem CID: 15734035

CALCULATED PROPERTIES

• Acid pKa: 9.669744
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6112065
• LogD (pH = 7.4): 2.60891
• Log P: 2.3779025
• Molar Refractivity: 50.4341 cm^3
• Polarizability: 19.997911 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.319

Product Information

• Purity: 95%