3-methoxy-4-(2-methylpropoxy)benzaldehyde

• ChemBase ID: 25891
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(c(OCC(C)C)ccc(c1)C=O)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCC(C)C
• InChI: InChI=1S/C12H16O3/c1-9(2)8-15-11-5-4-10(7-13)6-12(11)14-3/h4-7,9H,8H2,1-3H3
• InChIKey: AIAGRBSXKXJZFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-(2-methylpropoxy)benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-(2-methylpropoxy)benzaldehyde
• Synonyms: 4-Isobutoxy-3-methoxybenzaldehyde

Database IDs

• CAS Number: 66488-79-7
• MDL Number: MFCD01459888
• PubChem SID: 160989198
• PubChem CID: 673697

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.614709
• LogD (pH = 7.4): 2.614709
• Log P: 2.614709
• Molar Refractivity: 59.3126 cm^3
• Polarizability: 22.781733 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false