3-acetyl-8-(prop-2-en-1-yl)-2H-chromen-2-one

• ChemBase ID: 34783
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c1(c(=O)oc2c(c1)cccc2CC=C)C(=O)C
• Canonical SMILES: C=CCc1cccc2c1oc(=O)c(c2)C(=O)C
• InChI: InChI=1S/C14H12O3/c1-3-5-10-6-4-7-11-8-12(9(2)15)14(16)17-13(10)11/h3-4,6-8H,1,5H2,2H3
• InChIKey: NEJFWOZMTMIYSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-8-(prop-2-en-1-yl)-2H-chromen-2-one
• IUPAC Traditional name: 3-acetyl-8-(prop-2-en-1-yl)chromen-2-one
• Synonyms: 3-Acetyl-8-allyl-2H-chromen-2-one

Database IDs

• CAS Number: 6301-16-2
• MDL Number: MFCD00488480
• PubChem SID: 160998090
• PubChem CID: 239255

CALCULATED PROPERTIES

• Acid pKa: 18.376343
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.798799
• LogD (pH = 7.4): 2.798799
• Log P: 2.798799
• Molar Refractivity: 65.4613 cm^3
• Polarizability: 24.730598 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false