4-methoxy-2,3,5-trimethylbenzaldehyde

• ChemBase ID: 71807
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1(c(c(c(c(c1)C=O)C)C)OC)C
• Canonical SMILES: O=Cc1cc(C)c(c(c1C)C)OC
• InChI: InChI=1S/C11H14O2/c1-7-5-10(6-12)8(2)9(3)11(7)13-4/h5-6H,1-4H3
• InChIKey: RMFKBXSYAGJVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2,3,5-trimethylbenzaldehyde
• IUPAC Traditional name: 4-methoxy-2,3,5-trimethylbenzaldehyde
• Synonyms: 4-Methoxy-2,3,5-trimethylbenzaldehyde

Database IDs

• PubChem SID: 162103826
• PubChem CID: 2752604

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.068341
• LogD (pH = 7.4): 3.068341
• Log P: 3.068341
• Molar Refractivity: 54.2288 cm^3
• Polarizability: 20.0322 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT