methyl cyclobutanecarboxylate

• ChemBase ID: 59411
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C(=O)(C1CCC1)OC
• Canonical SMILES: COC(=O)C1CCC1
• InChI: InChI=1S/C6H10O2/c1-8-6(7)5-3-2-4-5/h5H,2-4H2,1H3
• InChIKey: CBTGNLZUIZHUHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl cyclobutanecarboxylate
• IUPAC Traditional name: methyl cyclobutanecarboxylate
• Synonyms: Methyl cyclobutanecarboxylate

Database IDs

• CAS Number: 765-85-5
• MDL Number: MFCD00095142
• PubChem SID: 162064174
• PubChem CID: 136594

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1469132
• LogD (pH = 7.4): 1.1469132
• Log P: 1.1469132
• Molar Refractivity: 29.413 cm^3
• Polarizability: 11.834835 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.095

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%