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

• ChemBase ID: 298446
• Molecular Formular: C13H16O
• Molecular Mass: 188.26554
• Monoisotopic Mass: 188.12011513
• SMILES: C(C)(C)(C)c1ccc2CCC(=O)c2c1
• Canonical SMILES: O=C1CCc2c1cc(cc2)C(C)(C)C
• InChI: InChI=1S/C13H16O/c1-13(2,3)10-6-4-9-5-7-12(14)11(9)8-10/h4,6,8H,5,7H2,1-3H3
• InChIKey: VICFYSNYODVXCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-tert-butyl-2,3-dihydroinden-1-one
• Synonyms: 6-tert-Butyl-1-indanone; 6-叔丁基-1-茚酮

Database IDs

• CAS Number: 162752-17-2
• MDL Number: MFCD11590864
• PubChem SID: 180683977
• PubChem CID: 18402883

CALCULATED PROPERTIES

• Acid pKa: 16.294413
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3816123
• LogD (pH = 7.4): 3.3816123
• Log P: 3.3816123
• Molar Refractivity: 58.3916 cm^3
• Polarizability: 22.479525 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%