3-ethoxy-4-(prop-2-en-1-yloxy)benzaldehyde

• ChemBase ID: 25918
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c1(c(ccc(c1)C=O)OCC=C)OCC
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C=O
• InChI: InChI=1S/C12H14O3/c1-3-7-15-11-6-5-10(9-13)8-12(11)14-4-2/h3,5-6,8-9H,1,4,7H2,2H3
• InChIKey: JHYGKIUUKNSJTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-(prop-2-en-1-yloxy)benzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-(prop-2-en-1-yloxy)benzaldehyde
• Synonyms: 4-(Allyloxy)-3-ethoxybenzaldehyde

Database IDs

• CAS Number: 225939-36-6
• MDL Number: MFCD02254126
• PubChem SID: 160989225
• PubChem CID: 3525736

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4584634
• LogD (pH = 7.4): 2.4584634
• Log P: 2.4584634
• Molar Refractivity: 59.4797 cm^3
• Polarizability: 22.539057 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false