6-tert-butyl-2,3-dihydro-1H-inden-1-ol

• ChemBase ID: 279378
• Molecular Formular: C13H18O
• Molecular Mass: 190.28142
• Monoisotopic Mass: 190.1357652
• SMILES: c12cc(C(C)(C)C)ccc1CCC2O
• Canonical SMILES: OC1CCc2c1cc(cc2)C(C)(C)C
• InChI: InChI=1S/C13H18O/c1-13(2,3)10-6-4-9-5-7-12(14)11(9)8-10/h4,6,8,12,14H,5,7H2,1-3H3
• InChIKey: ZFVNKELWXMPTGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-2,3-dihydro-1H-inden-1-ol
• IUPAC Traditional name: 6-tert-butyl-2,3-dihydro-1H-inden-1-ol
• Synonyms: 6-tert-butyl-2,3-dihydro-1H-inden-1-ol

Database IDs

• MDL Number: MFCD11219507
• PubChem SID: 164335288
• PubChem CID: 18402850

CALCULATED PROPERTIES

• Acid pKa: 14.484076
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2951765
• LogD (pH = 7.4): 3.2951765
• Log P: 3.2951765
• Molar Refractivity: 59.1206 cm^3
• Polarizability: 22.967892 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 3.344

Product Information

• Purity: 95%