ethyl 2-oxocyclooctane-1-carboxylate

• ChemBase ID: 147337
• Molecular Formular: C11H18O3
• Molecular Mass: 198.25882
• Monoisotopic Mass: 198.12559444
• SMILES: CCOC(=O)C1CCCCCCC1=O
• Canonical SMILES: CCOC(=O)C1CCCCCCC1=O
• InChI: InChI=1S/C11H18O3/c1-2-14-11(13)9-7-5-3-4-6-8-10(9)12/h9H,2-8H2,1H3
• InChIKey: OJCDCHCBNASPBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxocyclooctane-1-carboxylate
• IUPAC Traditional name: ethyl 2-oxocyclooctane-1-carboxylate
• Synonyms: Ethyl 2-oxo-1-cyclooctanecarboxylate; 2-氧-1-环辛烷羧酸乙酯

Database IDs

• CAS Number: 4017-56-5
• MDL Number: MFCD00144268
• PubChem SID: 24865330; 162241527
• PubChem CID: 227421

CALCULATED PROPERTIES

• Acid pKa: 8.387291
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8474877
• LogD (pH = 7.4): 2.805838
• Log P: 2.6147125
• Molar Refractivity: 53.2588 cm^3
• Polarizability: 21.113459 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-87 °C/0.1 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.04 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.483(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: (O=)C8H13CO2C2H5

DETAILS

Sigma Aldrich - 405760

Packaging
5 g in glass bottle