2-(2-methylpropoxy)benzaldehyde

• ChemBase ID: 25939
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1(c(OCC(C)C)cccc1)C=O
• Canonical SMILES: O=Cc1ccccc1OCC(C)C
• InChI: InChI=1S/C11H14O2/c1-9(2)8-13-11-6-4-3-5-10(11)7-12/h3-7,9H,8H2,1-2H3
• InChIKey: XRBSUVTUCVHXRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropoxy)benzaldehyde
• IUPAC Traditional name: 2-(2-methylpropoxy)benzaldehyde
• Synonyms: 2-Isobutoxybenzaldehyde

Database IDs

• CAS Number: 81995-32-6
• MDL Number: MFCD03422397
• PubChem SID: 160989246
• PubChem CID: 3857528

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.77238
• LogD (pH = 7.4): 2.77238
• Log P: 2.77238
• Molar Refractivity: 52.8494 cm^3
• Polarizability: 20.265604 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false