ethyl 2-oxocyclopentane-1-carboxylate

• ChemBase ID: 34861
• Molecular Formular: C8H12O3
• Molecular Mass: 156.17908
• Monoisotopic Mass: 156.07864424
• SMILES: C1(C(=O)OCC)C(=O)CCC1
• Canonical SMILES: CCOC(=O)C1CCCC1=O
• InChI: InChI=1S/C8H12O3/c1-2-11-8(10)6-4-3-5-7(6)9/h6H,2-5H2,1H3
• InChIKey: JHZPNBKZPAWCJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxocyclopentane-1-carboxylate
• IUPAC Traditional name: ethyl 2-oxocyclopentane-1-carboxylate
• Synonyms: Ethyl 2-oxocyclopentanecarboxylate; 2-(Ethoxycarbonyl)cyclopentan-1-one; 2-(Ethoxycarbonyl)cyclopentanone; Ethyl cyclopentanone-2-carboxylate; Ethyl 2-oxocyclopentanecarboxylate; 2-Oxocyclopentanecarboxylic acid ethyl ester; 2-乙氧羰基环戊酮; 环戊酮-2-羧酸乙酯; 2-氧代环戊羧酸乙酯; 环戊酮-2-羧酸乙酯

Database IDs

• CAS Number: 611-10-9
• EC Number: 210-253-0
• MDL Number: MFCD00001412
• Beilstein Number: 387787
• PubChem SID: 160998168; 24850232; 24857929
• PubChem CID: 69136

CALCULATED PROPERTIES

• Acid pKa: 8.267938
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5136054
• LogD (pH = 7.4): 1.4596062
• Log P: 1.2810065
• Molar Refractivity: 39.4558 cm^3
• Polarizability: 15.617719 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Boiling Point: 102-104 °C/11 mmHg(lit.); 225-228°C
• Flash Point: 170.6 °F; 77 °C; 77°C(170°F)
• Density: 1.054 g/mL at 25 °C(lit.); 1.079
• Refractive Index: 1.4520; n20/D 1.452(lit.); n20/D 1.453
• Hydrophobicity(logP): 0.747

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 95%; 97%; 97+%
• Grade: purum
• Linear Formula: (O=)C5H7CO2C2H5

DETAILS

Sigma Aldrich - 168092

Packaging
25, 100 g in glass bottle