ethyl 2-cyclohexyl-2-oxoacetate

• ChemBase ID: 29865
• Molecular Formular: C10H16O3
• Molecular Mass: 184.23224
• Monoisotopic Mass: 184.10994437
• SMILES: C1CCCC(C1)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)C1CCCCC1
• InChI: InChI=1S/C10H16O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h8H,2-7H2,1H3
• InChIKey: MAOUXDYQHDQFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyclohexyl-2-oxoacetate
• IUPAC Traditional name: ethyl 2-cyclohexyl-2-oxoacetate
• Synonyms: Ethyl 2-cyclohexyl-2-oxoacetate; ethyl cyclohexyl(oxo)acetate

Database IDs

• CAS Number: 13275-31-5
• MDL Number: MFCD09055348
• PubChem SID: 160993172
• PubChem CID: 11041407

CALCULATED PROPERTIES

• Acid pKa: 18.913862
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9154115
• LogD (pH = 7.4): 2.9154115
• Log P: 2.9154115
• Molar Refractivity: 48.7096 cm^3
• Polarizability: 19.279125 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90+%