ethyl 2-[hydroxy(phenyl)methyl]butanoate

• ChemBase ID: 275490
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: C(C(=O)OCC)(C(c1ccccc1)O)CC
• Canonical SMILES: CCOC(=O)C(C(c1ccccc1)O)CC
• InChI: InChI=1S/C13H18O3/c1-3-11(13(15)16-4-2)12(14)10-8-6-5-7-9-10/h5-9,11-12,14H,3-4H2,1-2H3
• InChIKey: MCJORAPHPVJYNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[hydroxy(phenyl)methyl]butanoate
• IUPAC Traditional name: ethyl 2-[hydroxy(phenyl)methyl]butanoate
• Synonyms: ethyl 2-[hydroxy(phenyl)methyl]butanoate

Database IDs

• MDL Number: MFCD03762818
• PubChem SID: 164331400
• PubChem CID: 240971

CALCULATED PROPERTIES

• Acid pKa: 13.968467
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.470916
• LogD (pH = 7.4): 2.470916
• Log P: 2.470916
• Molar Refractivity: 62.0213 cm^3
• Polarizability: 24.596123 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.464

Product Information

• Purity: 95%