5-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-one

• ChemBase ID: 290035
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: CC(C1=CC=CC(=O)C1)CO
• Canonical SMILES: CC(C1=CC=CC(=O)C1)CO
• InChI: InChI=1S/C9H12O2/c1-7(6-10)8-3-2-4-9(11)5-8/h2-4,7,10H,5-6H2,1H3
• InChIKey: UXWWXOPFZBZFAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-one
• IUPAC Traditional name: 5-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-one
• Synonyms: 5-(1-Hydroxypropan-2-yl)cyclohexa-2,4-dienone

Database IDs

• CAS Number: 1353101-98-0
• PubChem SID: 180675566
• PubChem CID: 46856272

CALCULATED PROPERTIES

• Acid pKa: 8.201427
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.73945796
• LogD (pH = 7.4): 0.6766681
• Log P: 0.74032027
• Molar Refractivity: 45.7406 cm^3
• Polarizability: 16.785488 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%