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

• ChemBase ID: 18926
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: c1cccc(c1)COC(CO)(C)C
• Canonical SMILES: OCC(OCc1ccccc1)(C)C
• InChI: InChI=1S/C11H16O2/c1-11(2,9-12)13-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3
• InChIKey: FRHJVAJQSPVSKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-2-methylpropan-1-ol
• IUPAC Traditional name: 2-(benzyloxy)-2-methylpropan-1-ol
• Synonyms: 2-Benzyloxyisobutanol; 2-Benzyloxy-2-methyl-1-propanol; 2-Benzyloxy-2-methylpropan-1-ol; 2-苄氧基-2-甲基-1-丙醇. 95%

Database IDs

• CAS Number: 91968-71-7
• MDL Number: MFCD08459314
• PubChem SID: 160982233
• PubChem CID: 42552903

CALCULATED PROPERTIES

• Acid pKa: 14.383647
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8560722
• LogD (pH = 7.4): 1.8560722
• Log P: 1.8560722
• Molar Refractivity: 52.9744 cm^3
• Polarizability: 20.844234 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62-65°C/1mm; 80-85°C/0.1mm

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%