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

• ChemBase ID: 17309
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c1(c(c(cc(c1)C=O)OCC)O)CC=C
• Canonical SMILES: CCOc1cc(C=O)cc(c1O)CC=C
• InChI: InChI=1S/C12H14O3/c1-3-5-10-6-9(8-13)7-11(12(10)14)15-4-2/h3,6-8,14H,1,4-5H2,2H3
• InChIKey: GCRUTWYFGMDAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 225939-34-4
• MDL Number: MFCD02624509
• PubChem SID: 160980616
• PubChem CID: 881329

CALCULATED PROPERTIES

• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 7.612242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.676575
• LogD (pH = 7.4): 2.4741666
• Log P: 2.6798902
• Molar Refractivity: 60.122 cm^3
• Polarizability: 22.464808 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false