5-ethoxy-4-methoxy-2-methylbenzaldehyde

• ChemBase ID: 30970
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1(cc(c(cc1C)OC)OCC)C=O
• Canonical SMILES: CCOc1cc(C=O)c(cc1OC)C
• InChI: InChI=1S/C11H14O3/c1-4-14-11-6-9(7-12)8(2)5-10(11)13-3/h5-7H,4H2,1-3H3
• InChIKey: URUSALADQYHRFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-4-methoxy-2-methylbenzaldehyde
• IUPAC Traditional name: 5-ethoxy-4-methoxy-2-methylbenzaldehyde
• Synonyms: 5-Ethoxy-4-methoxy-2-methyl-benzaldehyde

Database IDs

• CAS Number: 104736-35-8
• MDL Number: MFCD06247357
• PubChem SID: 160994277
• PubChem CID: 3159724

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.240635
• LogD (pH = 7.4): 2.240635
• Log P: 2.240635
• Molar Refractivity: 55.3582 cm^3
• Polarizability: 20.866531 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false