4-methoxy-3-propylbenzaldehyde

• ChemBase ID: 50113
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1(c(ccc(c1)C=O)OC)CCC
• Canonical SMILES: CCCc1cc(C=O)ccc1OC
• InChI: InChI=1S/C11H14O2/c1-3-4-10-7-9(8-12)5-6-11(10)13-2/h5-8H,3-4H2,1-2H3
• InChIKey: HNBBUYGDNRWFOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-propylbenzaldehyde
• IUPAC Traditional name: 4-methoxy-3-propylbenzaldehyde
• Synonyms: 4-Methoxy-3-propylbenzaldehyde

Database IDs

• MDL Number: MFCD06248103
• PubChem SID: 162054876
• PubChem CID: 53410114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9306357
• LogD (pH = 7.4): 2.9306357
• Log P: 2.9306357
• Molar Refractivity: 53.3484 cm^3
• Polarizability: 20.185308 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