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

• ChemBase ID: 233288
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(OCC(C)C)c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1OCC(C)C)C=O
• InChI: InChI=1S/C12H16O3/c1-9(2)8-15-12-6-10(7-13)4-5-11(12)14-3/h4-7,9H,8H2,1-3H3
• InChIKey: VUGWJDGEPZNBKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57724-26-2
• MDL Number: MFCD04638765
• PubChem SID: 164289198
• PubChem CID: 2414110

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: 22.781727 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 2.907

Product Information

• Purity: 95%