1-[2-hydroxy-6-(prop-2-en-1-yloxy)phenyl]ethan-1-one

• ChemBase ID: 79538
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: O=C(c1c(cccc1O)OCC=C)C
• Canonical SMILES: CC(=O)c1c(OCC=C)cccc1O
• InChI: InChI=1S/C11H12O3/c1-3-7-14-10-6-4-5-9(13)11(10)8(2)12/h3-6,13H,1,7H2,2H3
• InChIKey: TUAFVBIAAHXPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy-6-(prop-2-en-1-yloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-hydroxy-6-(prop-2-en-1-yloxy)phenyl]ethanone
• Synonyms: 1-[2-(Allyloxy)-6-hydroxyphenyl]ethan-1-one; 2'-(Allyloxy)-6'-hydroxyacetophenone

Database IDs

• CAS Number: 23226-84-8
• MDL Number: MFCD00100491
• PubChem SID: 162044301
• PubChem CID: 2775192

CALCULATED PROPERTIES

• Acid pKa: 10.203493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.450898
• LogD (pH = 7.4): 2.4502294
• Log P: 2.4509065
• Molar Refractivity: 54.0676 cm^3
• Polarizability: 20.629686 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45.5-46.5°C

Safety Information

• Storage Warning: Irritant