methyl cyclopentanecarboxylate

• ChemBase ID: 60214
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C(=O)(C1CCCC1)OC
• Canonical SMILES: COC(=O)C1CCCC1
• InChI: InChI=1S/C7H12O2/c1-9-7(8)6-4-2-3-5-6/h6H,2-5H2,1H3
• InChIKey: IIHIJFJSXPDTNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl cyclopentanecarboxylate
• IUPAC Traditional name: methyl cyclopentanecarboxylate
• Synonyms: Cyclopentanecarboxylic acid methyl ester; Methyl cyclopentanecarboxylate; Methyl cyclopentanecarboxylate; 环戊烷甲酸甲酯

Database IDs

• CAS Number: 4630-80-2
• EC Number: 225-049-7
• MDL Number: MFCD00019290
• Beilstein Number: 2040762
• PubChem SID: 162025955
• PubChem CID: 78365

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5914819
• LogD (pH = 7.4): 1.5914819
• Log P: 1.5914819
• Molar Refractivity: 34.014 cm^3
• Polarizability: 13.668409 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 81-82°C/5mm
• Refractive Index: 1.4360

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 98%