ethyl 3-hydroxy-3-(3-hydroxyphenyl)butanoate

• ChemBase ID: 279327
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: C(C(c1cc(O)ccc1)(O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1cccc(c1)O)(O)C
• InChI: InChI=1S/C12H16O4/c1-3-16-11(14)8-12(2,15)9-5-4-6-10(13)7-9/h4-7,13,15H,3,8H2,1-2H3
• InChIKey: ORUYRGYWTBCGMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydroxy-3-(3-hydroxyphenyl)butanoate
• IUPAC Traditional name: ethyl 3-hydroxy-3-(3-hydroxyphenyl)butanoate
• Synonyms: ethyl 3-hydroxy-3-(3-hydroxyphenyl)butanoate

Database IDs

• MDL Number: MFCD16756852
• PubChem SID: 164335237
• PubChem CID: 54595243

CALCULATED PROPERTIES

• Acid pKa: 9.353857
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4603121
• LogD (pH = 7.4): 1.4555981
• Log P: 1.4603726
• Molar Refractivity: 59.4649 cm^3
• Polarizability: 23.378195 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 1.358

Product Information

• Purity: 95%