3-(benzyloxy)-2-methylpropanal

• ChemBase ID: 142902
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: CC(COCc1ccccc1)C=O
• Canonical SMILES: O=CC(COCc1ccccc1)C
• InChI: InChI=1S/C11H14O2/c1-10(7-12)8-13-9-11-5-3-2-4-6-11/h2-7,10H,8-9H2,1H3
• InChIKey: XYUPRHVYEKOWCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-2-methylpropanal
• IUPAC Traditional name: 3-(benzyloxy)-2-methylpropanal
• Synonyms: (R,S)-3-(Benzyloxy)-2-methylpropanal; (R,S)-3-Benzyloxy-2-methylpropionaldehyde; (RS)-3-(苄氧基)-2-甲基丙醛; (RS)-3-苄氧基-2-甲基丙醛

Database IDs

• CAS Number: 73814-73-0
• MDL Number: MFCD17015241
• Beilstein Number: 2504211
• PubChem SID: 162237128
• PubChem CID: 10080947

CALCULATED PROPERTIES

• Acid pKa: 13.866916
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9483886
• LogD (pH = 7.4): 1.9483885
• Log P: 1.9483886
• Molar Refractivity: 52.0582 cm^3
• Polarizability: 20.295784 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥95%; ≥95.0% (GC)
• Empirical Formula (Hill Notation): C11H14O2

DETAILS

Sigma Aldrich - 726346

Packaging
500 mg in glass bottle