4-ethoxy-3-ethylbenzaldehyde

• ChemBase ID: 50110
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1(c(ccc(c1)C=O)OCC)CC
• Canonical SMILES: CCOc1ccc(cc1CC)C=O
• InChI: InChI=1S/C11H14O2/c1-3-10-7-9(8-12)5-6-11(10)13-4-2/h5-8H,3-4H2,1-2H3
• InChIKey: LJZPWQSFLONTKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-ethylbenzaldehyde
• IUPAC Traditional name: 4-ethoxy-3-ethylbenzaldehyde
• Synonyms: 4-Ethoxy-3-ethylbenzaldehyde

Database IDs

• MDL Number: MFCD06247340
• PubChem SID: 162054873
• PubChem CID: 53410104

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.842875
• LogD (pH = 7.4): 2.842875
• Log P: 2.842875
• Molar Refractivity: 53.496 cm^3
• Polarizability: 20.185322 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