ethyl 2-oxocyclohexane-1-carboxylate

• ChemBase ID: 52885
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: C1(C(=O)CCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCCCC1=O
• InChI: InChI=1S/C9H14O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h7H,2-6H2,1H3
• InChIKey: FGSGHBPKHFDJOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxocyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl 2-oxocyclohexane-1-carboxylate
• Synonyms: Ethyl 2-oxocyclohexanecarboxylate; 2-(Ethoxycarbonyl)cyclohexanone; Ethyl cyclohexanone-2-carboxylate; Ethyl-2-oxocyclohexancarboxylat; Ethyl 2-oxocyclohexanecarboxylate; ETHYL 2-CYCLOHEXANONE-1-CARBOXYLATE; 2-CARBETHOXY CYCLOHEXANONE; 2-(乙氧羰基)环己酮; 2-环己酮基羧酸乙酯; 乙基 2-环己酮甲酸酯; 2-环己酮甲酸乙酯

Database IDs

• CAS Number: 1655-07-8
• EC Number: 216-731-5
• MDL Number: MFCD00001631
• Beilstein Number: 608356
• PubChem SID: 162057648; 24894448
• PubChem CID: 95543

CALCULATED PROPERTIES

• Acid pKa: 8.347747
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9582971
• LogD (pH = 7.4): 1.9128866
• Log P: 1.7255752
• Molar Refractivity: 44.0568 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: 106 °C/11 mmHg(lit.); 106°C
• Flash Point: 204.8 °F; 96 °C
• Density: 1.064 g/ml; 1.064 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.477(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (GC); 95%; 95+%
• Grade: purum
• Linear Formula: (O=)C6H9CO2C2H5

DETAILS

MP Biomedicals - 05214705

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E20004

Packaging
25, 100 g in glass bottle