ethyl 3-oxocyclohexane-1-carboxylate

• ChemBase ID: 84877
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: O=C(C1CC(=O)CCC1)OCC
• Canonical SMILES: CCOC(=O)C1CCCC(=O)C1
• InChI: InChI=1S/C9H14O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7H,2-6H2,1H3
• InChIKey: YLRVJPQVDQQBOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxocyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl 3-oxocyclohexane-1-carboxylate
• Synonyms: Ethyl 3-oxocyclohexane-1-carboxylate

Database IDs

• CAS Number: 33668-25-6
• MDL Number: MFCD00205583
• PubChem SID: 162071993
• PubChem CID: 118096

CALCULATED PROPERTIES

• Acid pKa: 17.673075
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2136408
• LogD (pH = 7.4): 1.2136408
• Log P: 1.2136408
• Molar Refractivity: 44.005 cm^3
• Polarizability: 17.447 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135-137°C/15mm
• Density: 1.068

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; TECH