1-[3,4-bis(benzyloxy)phenyl]butan-1-one

• ChemBase ID: 166917
• Molecular Formular: C24H24O3
• Molecular Mass: 360.44556
• Monoisotopic Mass: 360.17254463
• SMILES: c1(c(cc(cc1)C(=O)CCC)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: CCCC(=O)c1ccc(c(c1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C24H24O3/c1-2-9-22(25)21-14-15-23(26-17-19-10-5-3-6-11-19)24(16-21)27-18-20-12-7-4-8-13-20/h3-8,10-16H,2,9,17-18H2,1H3
• InChIKey: TUCUMIQWAWGZGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,4-bis(benzyloxy)phenyl]butan-1-one
• IUPAC Traditional name: 1-[3,4-bis(benzyloxy)phenyl]butan-1-one
• Synonyms: 1-[3,4-Bis(phenylmethoxy)phenyl]-1-butanone; 3',4'-Dibenzyloxy-1-phenyl-2-butanone

Database IDs

• CAS Number: 24538-59-8
• PubChem SID: 162261050
• PubChem CID: 46781237

CALCULATED PROPERTIES

• Acid pKa: 17.371695
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.809602
• LogD (pH = 7.4): 5.809602
• Log P: 5.809602
• Molar Refractivity: 107.8403 cm^3
• Polarizability: 41.992893 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - D418015

Intermediate in the production of α-Ethylnorepinephrine