3-(benzyloxy)-2-methylpropan-1-ol

• ChemBase ID: 91981
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: O(Cc1ccccc1)CC(C)CO
• Canonical SMILES: OCC(COCc1ccccc1)C
• InChI: InChI=1S/C11H16O2/c1-10(7-12)8-13-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
• InChIKey: NGRZOWQXYGMVQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-2-methylpropan-1-ol
• IUPAC Traditional name: 3-(benzyloxy)-2-methylpropan-1-ol
• Synonyms: 3-Benzyloxy-2-methylpropan-1-ol

Database IDs

• CAS Number: 56850-59-0
• MDL Number: MFCD01075208
• PubChem SID: 162078679
• PubChem CID: 562208

CALCULATED PROPERTIES

• Acid pKa: 15.407679
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6982038
• LogD (pH = 7.4): 1.6982038
• Log P: 1.6982038
• Molar Refractivity: 53.1992 cm^3
• Polarizability: 20.84424 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant