2-[3-(benzyloxy)phenyl]-2-methylpropanal

• ChemBase ID: 161887
• Molecular Formular: C17H18O2
• Molecular Mass: 254.32362
• Monoisotopic Mass: 254.13067982
• SMILES: c1ccc(cc1OCc1ccccc1)C(C)(C)C=O
• Canonical SMILES: O=CC(c1cccc(c1)OCc1ccccc1)(C)C
• InChI: InChI=1S/C17H18O2/c1-17(2,13-18)15-9-6-10-16(11-15)19-12-14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3
• InChIKey: JZLCKKPJQXZUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(benzyloxy)phenyl]-2-methylpropanal
• IUPAC Traditional name: 2-[3-(benzyloxy)phenyl]-2-methylpropanal
• Synonyms: α,α-Dimethyl-3-(phenylmethoxy)benzeneacetaldehyde; 2-(3-(Benzyloxy)phenyl)-2-methylpropanal

Database IDs

• CAS Number: 70120-09-1
• PubChem SID: 162256022
• PubChem CID: 19855359

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1181803
• LogD (pH = 7.4): 4.1181803
• Log P: 4.1181803
• Molar Refractivity: 76.5915 cm^3
• Polarizability: 29.896175 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Yellow Oil