5-[(3-hydroxyphenyl)methyl]oxolan-2-one

• ChemBase ID: 241162
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: O1C(=O)CCC1Cc1cc(O)ccc1
• Canonical SMILES: O=C1CCC(O1)Cc1cccc(c1)O
• InChI: InChI=1S/C11H12O3/c12-9-3-1-2-8(6-9)7-10-4-5-11(13)14-10/h1-3,6,10,12H,4-5,7H2
• InChIKey: VYWFHBSBNKNWSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-hydroxyphenyl)methyl]oxolan-2-one
• IUPAC Traditional name: 5-[(3-hydroxyphenyl)methyl]oxolan-2-one
• Synonyms: 5-[(3-hydroxyphenyl)methyl]oxolan-2-one

Database IDs

• MDL Number: MFCD01746528
• PubChem SID: 164297072
• PubChem CID: 3028409

CALCULATED PROPERTIES

• Acid pKa: 9.458155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9188398
• LogD (pH = 7.4): 1.9151274
• Log P: 1.9188874
• Molar Refractivity: 51.3268 cm^3
• Polarizability: 20.181484 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 0.617

Product Information

• Purity: 95%