3-(prop-2-en-1-yloxy)benzaldehyde

• ChemBase ID: 233981
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: O=Cc1cc(OCC=C)ccc1
• Canonical SMILES: C=CCOc1cccc(c1)C=O
• InChI: InChI=1S/C10H10O2/c1-2-6-12-10-5-3-4-9(7-10)8-11/h2-5,7-8H,1,6H2
• InChIKey: SEDRQGRABDFZKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yloxy)benzaldehyde
• IUPAC Traditional name: 3-(prop-2-en-1-yloxy)benzaldehyde
• Synonyms: 3-(allyloxy)benzaldehyde

Database IDs

• CAS Number: 40359-32-8
• MDL Number: MFCD04227161
• PubChem SID: 164289891
• PubChem CID: 2716612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2593267
• LogD (pH = 7.4): 2.2593267
• Log P: 2.2593267
• Molar Refractivity: 48.2679 cm^3
• Polarizability: 18.180557 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.553

Product Information

• Purity: 95%