ethyl 3-hydroxy-3-phenylbutanoate

• ChemBase ID: 248884
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(C(c1ccccc1)(O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1ccccc1)(O)C
• InChI: InChI=1S/C12H16O3/c1-3-15-11(13)9-12(2,14)10-7-5-4-6-8-10/h4-8,14H,3,9H2,1-2H3
• InChIKey: RBHSZNSXPDPHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydroxy-3-phenylbutanoate
• IUPAC Traditional name: ethyl 3-hydroxy-3-phenylbutanoate
• Synonyms: ethyl 3-hydroxy-3-phenylbutanoate

Database IDs

• MDL Number: MFCD00554351
• PubChem SID: 164304794
• PubChem CID: 220801

CALCULATED PROPERTIES

• Acid pKa: 14.047789
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7639378
• LogD (pH = 7.4): 1.7639377
• Log P: 1.7639378
• Molar Refractivity: 57.484 cm^3
• Polarizability: 22.755299 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.025

Product Information

• Purity: 95%