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

• ChemBase ID: 16563
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c1(c(cc(cc1OC)C=O)CC=C)OC
• Canonical SMILES: C=CCc1cc(C=O)cc(c1OC)OC
• InChI: InChI=1S/C12H14O3/c1-4-5-10-6-9(8-13)7-11(14-2)12(10)15-3/h4,6-8H,1,5H2,2-3H3
• InChIKey: FBLUJEZNJVZMKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 67483-49-2
• MDL Number: MFCD02629560
• PubChem SID: 160979870
• PubChem CID: 3144059

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4689763
• LogD (pH = 7.4): 2.4689763
• Log P: 2.4689763
• Molar Refractivity: 59.8557 cm^3
• Polarizability: 22.536507 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false