1-[3,4-bis(benzyloxy)phenyl]propan-1-ol

• ChemBase ID: 166920
• Molecular Formular: C23H24O3
• Molecular Mass: 348.43486
• Monoisotopic Mass: 348.17254463
• SMILES: c1c(c(ccc1C(CC)O)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: CCC(c1ccc(c(c1)OCc1ccccc1)OCc1ccccc1)O
• InChI: InChI=1S/C23H24O3/c1-2-21(24)20-13-14-22(25-16-18-9-5-3-6-10-18)23(15-20)26-17-19-11-7-4-8-12-19/h3-15,21,24H,2,16-17H2,1H3
• InChIKey: CXTQTYOWLRLXIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,4-bis(benzyloxy)phenyl]propan-1-ol
• IUPAC Traditional name: 1-[3,4-bis(benzyloxy)phenyl]propan-1-ol
• Synonyms: α-Ethyl-3,4-bis(phenylmethoxy)benzenemethanol; 1-(3',4'-Dibenzyloxyphenyl)-1-propanol

Database IDs

• CAS Number: 157701-80-9
• PubChem SID: 162261053
• PubChem CID: 4191334

CALCULATED PROPERTIES

• Acid pKa: 14.441395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2785974
• LogD (pH = 7.4): 5.2785974
• Log P: 5.2785974
• Molar Refractivity: 103.9683 cm^3
• Polarizability: 40.71327 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 46-48°C