methyl 3-oxocyclopentane-1-carboxylate

• ChemBase ID: 64365
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: C(=O)(C1CC(=O)CC1)OC
• Canonical SMILES: COC(=O)C1CCC(=O)C1
• InChI: InChI=1S/C7H10O3/c1-10-7(9)5-2-3-6(8)4-5/h5H,2-4H2,1H3
• InChIKey: KTGCFXSELRVRFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxocyclopentane-1-carboxylate
• IUPAC Traditional name: methyl 3-oxocyclopentane-1-carboxylate
• Synonyms: 3-(Methoxycarbonyl)cyclopentan-1-one; 3-(Methoxycarbonyl)-1-oxocyclopentane; Methyl 3-oxocyclopentane-1-carboxylate; 3-Oxocyclopentanecarboxylic acid methyl ester; Methyl 3-oxocyclopentanecarboxylate

Database IDs

• CAS Number: 32811-75-9
• MDL Number: MFCD09832106
• PubChem SID: 162030104
• PubChem CID: 237640

CALCULATED PROPERTIES

• Acid pKa: 17.580235
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.41226417
• LogD (pH = 7.4): 0.41226417
• Log P: 0.41226417
• Molar Refractivity: 34.6554 cm^3
• Polarizability: 13.792176 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%