5-hydroxy-3,3,6-trimethyl-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 804745
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C1C(=O)c2cc(c(cc2C1(C)C)O)C
• Canonical SMILES: O=C1CC(c2c1cc(C)c(c2)O)(C)C
• InChI: InChI=1S/C12H14O2/c1-7-4-8-9(5-10(7)13)12(2,3)6-11(8)14/h4-5,13H,6H2,1-3H3
• InChIKey: CVBSBEKKXFMICC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3,3,6-trimethyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5-hydroxy-3,3,6-trimethyl-2H-inden-1-one
• Synonyms: 2,3-DIHYDRO-5-HYDROXY-3,3,6-TRIMETHYLINDEN-1-ONE

Database IDs

• CAS Number: 478010-70-7

CALCULATED PROPERTIES

• Acid pKa: 8.062766
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.632299
• LogD (pH = 7.4): 2.5486465
• Log P: 2.6334784
• Molar Refractivity: 55.7715 cm^3
• Polarizability: 21.221678 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%