3-(prop-2-en-1-yl)-4-(prop-2-yn-1-yloxy)benzaldehyde

• ChemBase ID: 311570
• Molecular Formular: C13H12O2
• Molecular Mass: 200.23318
• Monoisotopic Mass: 200.08372962
• SMILES: C(#C)COc1c(cc(C=O)cc1)CC=C
• Canonical SMILES: C=CCc1cc(C=O)ccc1OCC#C
• InChI: InChI=1S/C13H12O2/c1-3-5-12-9-11(10-14)6-7-13(12)15-8-4-2/h2-3,6-7,9-10H,1,5,8H2
• InChIKey: JYGAJLCRMLQGKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yl)-4-(prop-2-yn-1-yloxy)benzaldehyde
• IUPAC Traditional name: 3-(prop-2-en-1-yl)-4-(prop-2-yn-1-yloxy)benzaldehyde
• Synonyms: 3-allyl-4-(2-propyn-1-yloxy)benzaldehyde

Database IDs

• CAS Number: 915922-32-6
• MDL Number: MFCD08691766

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8547306
• LogD (pH = 7.4): 2.8547306
• Log P: 2.8547306
• Molar Refractivity: 60.9727 cm^3
• Polarizability: 22.607418 Å^3
• Polar Surface Area: 26.3 Å^2