ethyl 3-hydroxy-3-phenylpropanoate

• ChemBase ID: 275896
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(C(=O)OCC)C(c1ccccc1)O
• Canonical SMILES: CCOC(=O)CC(c1ccccc1)O
• InChI: InChI=1S/C11H14O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3
• InChIKey: DVIBDQWVFHDBOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00086891
• PubChem SID: 164331806
• PubChem CID: 99818

CALCULATED PROPERTIES

• Acid pKa: 14.2185135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4833611
• LogD (pH = 7.4): 1.4833611
• Log P: 1.4833611
• Molar Refractivity: 52.8458 cm^3
• Polarizability: 20.916311 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.626

Product Information

• Purity: 95%