3,4-diethoxy-5-(prop-2-en-1-yl)benzaldehyde

• ChemBase ID: 16565
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: c1(c(cc(cc1OCC)C=O)CC=C)OCC
• Canonical SMILES: CCOc1c(CC=C)cc(cc1OCC)C=O
• InChI: InChI=1S/C14H18O3/c1-4-7-12-8-11(10-15)9-13(16-5-2)14(12)17-6-3/h4,8-10H,1,5-7H2,2-3H3
• InChIKey: FDSXWDMVMBKPLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethoxy-5-(prop-2-en-1-yl)benzaldehyde
• IUPAC Traditional name: 3,4-diethoxy-5-(prop-2-en-1-yl)benzaldehyde
• Synonyms: 3-allyl-4,5-diethoxybenzaldehyde; 3-Allyl-4,5-diethoxy-benzaldehyde

Database IDs

• CAS Number: 872183-41-0
• MDL Number: MFCD02629582
• PubChem SID: 160979872
• PubChem CID: 3144070

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1825922
• LogD (pH = 7.4): 3.1825922
• Log P: 3.1825922
• Molar Refractivity: 69.3529 cm^3
• Polarizability: 26.219437 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false