ethyl 2-oxo-2-(2-oxocyclohexyl)acetate

• ChemBase ID: 51096
• Molecular Formular: C10H14O4
• Molecular Mass: 198.21576
• Monoisotopic Mass: 198.08920893
• SMILES: C(=O)(C1C(=O)CCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)C1CCCCC1=O
• InChI: InChI=1S/C10H14O4/c1-2-14-10(13)9(12)7-5-3-4-6-8(7)11/h7H,2-6H2,1H3
• InChIKey: SIQOFNOENHOIFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-2-(2-oxocyclohexyl)acetate
• IUPAC Traditional name: ethyl 2-oxo-2-(2-oxocyclohexyl)acetate
• Synonyms: Ethyl oxo(2-oxocyclohexyl)acetate; 2-OXOCYCLOHEXANEGLYOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 5396-14-5
• MDL Number: MFCD00463690
• PubChem SID: 162055859
• PubChem CID: 219637

CALCULATED PROPERTIES

• Acid pKa: 12.357204
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2481282
• LogD (pH = 7.4): 2.2481234
• Log P: 2.2481282
• Molar Refractivity: 49.4028 cm^3
• Polarizability: 19.40381 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%