3-ethoxy-4-propoxybenzaldehyde

• ChemBase ID: 25903
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: c1(c(ccc(c1)C=O)OCCC)OCC
• Canonical SMILES: CCCOc1ccc(cc1OCC)C=O
• InChI: InChI=1S/C12H16O3/c1-3-7-15-11-6-5-10(9-13)8-12(11)14-4-2/h5-6,8-9H,3-4,7H2,1-2H3
• InChIKey: ZOHLMEIZTKTCMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-propoxybenzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-propoxybenzaldehyde
• Synonyms: 3-Ethoxy-4-propoxybenzaldehyde; 3-Ethoxy-4-propoxy-benzaldehyde

Database IDs

• CAS Number: 350988-41-9
• MDL Number: MFCD01922214
• PubChem SID: 160989210
• PubChem CID: 586734

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.606544
• LogD (pH = 7.4): 2.606544
• Log P: 2.606544
• Molar Refractivity: 59.5896 cm^3
• Polarizability: 22.78159 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C
• Hydrophobicity(logP): 3.037

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%