5-benzyloxolan-2-one

• ChemBase ID: 238800
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: O1C(=O)CCC1Cc1ccccc1
• Canonical SMILES: O=C1CCC(O1)Cc1ccccc1
• InChI: InChI=1S/C11H12O2/c12-11-7-6-10(13-11)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
• InChIKey: OJKCYERWEGKEIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyloxolan-2-one
• IUPAC Traditional name: 5-benzyloxolan-2-one
• Synonyms: 5-benzyloxolan-2-one

Database IDs

• MDL Number: MFCD22378632
• PubChem SID: 164294710
• PubChem CID: 13256416

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2224526
• LogD (pH = 7.4): 2.2224526
• Log P: 2.2224526
• Molar Refractivity: 49.3459 cm^3
• Polarizability: 19.568403 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.284

Product Information

• Purity: 95%