ethyl 2-(4-oxocyclohexyl)acetate

• ChemBase ID: 294790
• Molecular Formular: C10H16O3
• Molecular Mass: 184.23224
• Monoisotopic Mass: 184.10994437
• SMILES: O=C(OCC)CC1CCC(=O)CC1
• Canonical SMILES: CCOC(=O)CC1CCC(=O)CC1
• InChI: InChI=1S/C10H16O3/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h8H,2-7H2,1H3
• InChIKey: XHNJFNLTFMAPQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58012-34-3
• MDL Number: MFCD11045783
• PubChem SID: 180680321
• PubChem CID: 12666966

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4022423
• LogD (pH = 7.4): 1.4022423
• Log P: 1.4022423
• Molar Refractivity: 48.5801 cm^3
• Polarizability: 19.279125 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%