3-(2-methylpropoxy)benzaldehyde

• ChemBase ID: 25901
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: O=Cc1cc(OCC(C)C)ccc1
• Canonical SMILES: O=Cc1cccc(c1)OCC(C)C
• InChI: InChI=1S/C11H14O2/c1-9(2)8-13-11-5-3-4-10(6-11)7-12/h3-7,9H,8H2,1-2H3
• InChIKey: KYAHWUCUKPTNKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropoxy)benzaldehyde
• IUPAC Traditional name: 3-(2-methylpropoxy)benzaldehyde
• Synonyms: 3-(2-methylpropoxy)benzaldehyde; 3-Isobutoxybenzaldehyde

Database IDs

• CAS Number: 67698-69-5
• MDL Number: MFCD01993681
• PubChem SID: 160989208
• PubChem CID: 2759381

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: 20.263664 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.236

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds