1-[3-(prop-2-en-1-yloxy)phenyl]ethan-1-one

• ChemBase ID: 27488
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: c1(C(=O)C)cc(OCC=C)ccc1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)C
• InChI: InChI=1S/C11H12O2/c1-3-7-13-11-6-4-5-10(8-11)9(2)12/h3-6,8H,1,7H2,2H3
• InChIKey: ZRQBATDEVGIBAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(prop-2-en-1-yloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(prop-2-en-1-yloxy)phenyl]ethanone
• Synonyms: 1-[3-(Allyloxy)phenyl]ethanone

Database IDs

• CAS Number: 58621-54-8
• MDL Number: MFCD03900437
• PubChem SID: 160990795
• PubChem CID: 257958

CALCULATED PROPERTIES

• Acid pKa: 15.951796
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.104472
• LogD (pH = 7.4): 2.104472
• Log P: 2.104472
• Molar Refractivity: 52.0867 cm^3
• Polarizability: 20.023575 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false