1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethan-1-ol

• ChemBase ID: 91929
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: OC(C1OC(OC1)(C)C)Cc1ccccc1
• Canonical SMILES: OC(C1COC(O1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C13H18O3/c1-13(2)15-9-12(16-13)11(14)8-10-6-4-3-5-7-10/h3-7,11-12,14H,8-9H2,1-2H3
• InChIKey: FFKVHXYMWXJVNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethan-1-ol
• IUPAC Traditional name: 1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanol
• Synonyms: (+/-)-1-Benzyl-2,3-O-isopropyylidine glycerol

Database IDs

• MDL Number: MFCD02683276
• PubChem SID: 162078627
• PubChem CID: 2735487

CALCULATED PROPERTIES

• Acid pKa: 14.009018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.936312
• LogD (pH = 7.4): 1.9363118
• Log P: 1.936312
• Molar Refractivity: 61.7609 cm^3
• Polarizability: 24.415035 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 117-121°C/3mm