2-hydroxy-6-(propan-2-yl)cyclohepta-2,4,6-trien-1-one

• ChemBase ID: 127702
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: O=c1cc(cccc1O)C(C)C
• Canonical SMILES: CC(c1cccc(c(=O)c1)O)C
• InChI: InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)
• InChIKey: FUWUEFKEXZQKKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-(propan-2-yl)cyclohepta-2,4,6-trien-1-one
• IUPAC Traditional name: hinokitiol
• Synonyms: β-Thujaplicin; 4-Isopropyltropolone; Hinokitiol

Database IDs

• CAS Number: 499-44-5
• PubChem SID: 162222020
• PubChem CID: 3611
• CHEMBL: 48310
• Chemspider ID: 3485
• KEGG ID: D04876
• Wikipedia Title: Hinokitiol

CALCULATED PROPERTIES

• Acid pKa: 11.438615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0624459
• LogD (pH = 7.4): 2.0624065
• Log P: 2.0624464
• Molar Refractivity: 51.5506 cm^3
• Polarizability: 18.386024 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless to pale yellow crystals
• Melting Point: 50–52 °C
• Boiling Point: 140 °C at 10 mmHg
• Flash Point: 140 °C