4-methoxy-3-(propan-2-yl)benzaldehyde

• ChemBase ID: 50090
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1(c(ccc(c1)C=O)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1C(C)C)C=O
• InChI: InChI=1S/C11H14O2/c1-8(2)10-6-9(7-12)4-5-11(10)13-3/h4-8H,1-3H3
• InChIKey: FLUXMXNLUOSZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(propan-2-yl)benzaldehyde
• IUPAC Traditional name: 3-isopropyl-4-methoxybenzaldehyde
• Synonyms: 3-Isopropyl-4-methoxybenzaldehyde

Database IDs

• CAS Number: 31825-29-3
• MDL Number: MFCD06247877
• PubChem SID: 162054853
• PubChem CID: 9898990

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.773086
• LogD (pH = 7.4): 2.773086
• Log P: 2.773086
• Molar Refractivity: 53.296 cm^3
• Polarizability: 20.184668 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%