ethyl 3-(benzyloxy)propanoate

• ChemBase ID: 277288
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(=O)(CCOCc1ccccc1)OCC
• Canonical SMILES: CCOC(=O)CCOCc1ccccc1
• InChI: InChI=1S/C12H16O3/c1-2-15-12(13)8-9-14-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
• InChIKey: LVOWOUOVYMJIQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(benzyloxy)propanoate
• IUPAC Traditional name: ethyl 3-(benzyloxy)propanoate
• Synonyms: ethyl 3-(benzyloxy)propanoate; 3-Benzyloxy-propionic acid ethyl ester

Database IDs

• CAS Number: 127113-02-4
• MDL Number: MFCD11554979
• PubChem SID: 164333198
• PubChem CID: 23349270

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0667207
• LogD (pH = 7.4): 2.0667207
• Log P: 2.0667207
• Molar Refractivity: 57.9268 cm^3
• Polarizability: 22.82841 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.558

Product Information

• Purity: 95%; 97%