4-ethoxy-3-methoxy-5-(prop-2-en-1-yl)benzaldehyde

• ChemBase ID: 16568
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: c1(c(cc(cc1OC)C=O)CC=C)OCC
• Canonical SMILES: C=CCc1cc(C=O)cc(c1OCC)OC
• InChI: InChI=1S/C13H16O3/c1-4-6-11-7-10(9-14)8-12(15-3)13(11)16-5-2/h4,7-9H,1,5-6H2,2-3H3
• InChIKey: KQKITKAUHIZELC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-methoxy-5-(prop-2-en-1-yl)benzaldehyde
• IUPAC Traditional name: 4-ethoxy-3-methoxy-5-(prop-2-en-1-yl)benzaldehyde
• Synonyms: 3-Allyl-4-ethoxy-5-methoxy-benzaldehyde; 3-allyl-4-ethoxy-5-methoxybenzaldehyde

Database IDs

• CAS Number: 872183-27-2
• MDL Number: MFCD02629561
• PubChem SID: 160979875
• PubChem CID: 3144091

CALCULATED PROPERTIES

• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8257842
• LogD (pH = 7.4): 2.8257842
• Log P: 2.8257842
• Molar Refractivity: 64.6043 cm^3
• Polarizability: 24.377607 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false