methyl 2-oxocyclopentane-1-carboxylate

• ChemBase ID: 75310
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: O=C1C(CCC1)C(=O)OC
• Canonical SMILES: COC(=O)C1CCCC1=O
• InChI: InChI=1S/C7H10O3/c1-10-7(9)5-3-2-4-6(5)8/h5H,2-4H2,1H3
• InChIKey: PZBBESSUKAHBHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxocyclopentane-1-carboxylate
• IUPAC Traditional name: methyl 2-oxocyclopentane-1-carboxylate
• Synonyms: 2-(Methoxycarbonyl)cyclopentan-1-one; Methyl 2-oxocyclopentane-1-carboxylate; 2-Methoxycarbonylcyclopentanone; Methyl cyclopentanone-2-carboxylate; Methyl 2-oxocyclopentanecarboxylate; 2-Oxocyclopentanecarboxylic acid methyl ester; Methyl 2-cyclopentanonecarboxylate; methyl 2-oxocyclopentanecarboxylate; 2-甲氧羰基环戊酮; 环戊酮-2-羧酸甲酯; 2-氧代环戊烷羧酸甲酯; 环戊酮-2-羧酸甲酯

Database IDs

• CAS Number: 10472-24-9
• EC Number: 233-962-7
• MDL Number: MFCD00001411
• Beilstein Number: 971717
• PubChem SID: 24857932; 24850233; 162040228
• PubChem CID: 66328

CALCULATED PROPERTIES

• Acid pKa: 8.558681
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9238245
• LogD (pH = 7.4): 0.89547116
• Log P: 0.9241985
• Molar Refractivity: 34.7072 cm^3
• Polarizability: 13.792176 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105 °C/19 mmHg(lit.); 105°C/19mm; 105-107°C/20mm
• Flash Point: >110°C(230°F); 174.2 °F; 79 °C; 79°C
• Density: 1.145; 1.145 g/mL at 25 °C(lit.)
• Refractive Index: 1.4565; n20/D 1.456(lit.); n20/D 1.457
• Hydrophobicity(logP): 0.218

Safety Information

• Storage Warning: Irritant/Keep Cold
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (GC); 95%; 97%; 98%
• Grade: technical
• Linear Formula: (O=)C5H7CO2CH3

DETAILS

Sigma Aldrich - 168106

Packaging
25, 100 g in glass bottle