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

• ChemBase ID: 17619
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c1(c(c(cc(c1)C=O)OC)O)CC=C
• Canonical SMILES: C=CCc1cc(C=O)cc(c1O)OC
• InChI: InChI=1S/C11H12O3/c1-3-4-9-5-8(7-12)6-10(14-2)11(9)13/h3,5-7,13H,1,4H2,2H3
• InChIKey: IJGXTTPJTDSRBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20240-58-8
• MDL Number: MFCD01590282
• PubChem SID: 160980926
• PubChem CID: 1533806

CALCULATED PROPERTIES

• Acid pKa: 7.6249256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.319862
• LogD (pH = 7.4): 2.122075
• Log P: 2.3230822
• Molar Refractivity: 55.3734 cm^3
• Polarizability: 20.62497 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Partition Coefficient: 2.205
• Hydrophobicity(logP): 2.307

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%