methyl 2-benzyl-3-hydroxypropanoate

• ChemBase ID: 255730
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(C(=O)OC)(Cc1ccccc1)CO
• Canonical SMILES: OCC(C(=O)OC)Cc1ccccc1
• InChI: InChI=1S/C11H14O3/c1-14-11(13)10(8-12)7-9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3
• InChIKey: NOULZVWNYXNCDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-benzyl-3-hydroxypropanoate
• IUPAC Traditional name: methyl 2-benzyl-3-hydroxypropanoate
• Synonyms: methyl 2-benzyl-3-hydroxypropanoate

Database IDs

• MDL Number: MFCD11857764
• PubChem SID: 164311640
• PubChem CID: 10702975

CALCULATED PROPERTIES

• Acid pKa: 15.221829
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4636719
• LogD (pH = 7.4): 1.4636719
• Log P: 1.4636719
• Molar Refractivity: 53.0849 cm^3
• Polarizability: 20.920586 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.624

Product Information

• Purity: 95%