ethyl 2-(2-oxocyclohexyl)acetate

• ChemBase ID: 147786
• Molecular Formular: C10H16O3
• Molecular Mass: 184.23224
• Monoisotopic Mass: 184.10994437
• SMILES: CCOC(=O)CC1CCCCC1=O
• Canonical SMILES: CCOC(=O)CC1CCCCC1=O
• InChI: InChI=1S/C10H16O3/c1-2-13-10(12)7-8-5-3-4-6-9(8)11/h8H,2-7H2,1H3
• InChIKey: ZZWSNYNCRUZSPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-oxocyclohexyl)acetate
• IUPAC Traditional name: ethyl 2-(2-oxocyclohexyl)acetate
• Synonyms: Ethyl 2-oxocyclohexaneacetate; Ethyl 2-cyclohexanoneacetate; 2-环己酮乙酸乙酯

Database IDs

• CAS Number: 24731-17-7
• EC Number: 246-435-1
• MDL Number: MFCD00001638
• PubChem SID: 24894447; 162241969
• PubChem CID: 91229

CALCULATED PROPERTIES

• Acid pKa: 18.337315
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6582094
• LogD (pH = 7.4): 1.6582094
• Log P: 1.6582094
• Molar Refractivity: 48.606 cm^3
• Polarizability: 19.279125 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Density: 1.02 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.458(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (O=)C6H9CH2CO2C2H5

DETAILS

Sigma Aldrich - E19804

Other Notes
Contains methyl ester
Packaging
5, 25 g in glass bottle