methyl 2-(4-oxocyclohexyl)acetate

• ChemBase ID: 294803
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: COC(=O)CC1CCC(=O)CC1
• Canonical SMILES: COC(=O)CC1CCC(=O)CC1
• InChI: InChI=1S/C9H14O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h7H,2-6H2,1H3
• InChIKey: AEZHUDXZHNLVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-oxocyclohexyl)acetate
• IUPAC Traditional name: methyl 2-(4-oxocyclohexyl)acetate
• Synonyms: Methyl (4-oxocyclohexyl)acetate; (4-Oxo-cyclohexyl)-acetic acid methyl ester

Database IDs

• CAS Number: 66405-41-2
• MDL Number: MFCD09031995
• PubChem SID: 180680334
• PubChem CID: 21249113

CALCULATED PROPERTIES

• Molar Refractivity: 43.8315 cm^3
• Polarizability: 17.447 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0454344
• LogD (pH = 7.4): 1.0454344
• Log P: 1.0454344

PROPERTIES

Product Information

• Purity: 95+%; 97%