7-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 273112
• Molecular Formular: C14H18O
• Molecular Mass: 202.29212
• Monoisotopic Mass: 202.1357652
• SMILES: c12cc(C(C)(C)C)ccc2CCCC1=O
• Canonical SMILES: O=C1CCCc2c1cc(cc2)C(C)(C)C
• InChI: InChI=1S/C14H18O/c1-14(2,3)11-8-7-10-5-4-6-13(15)12(10)9-11/h7-9H,4-6H2,1-3H3
• InChIKey: QRSRSRJESLKZEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 7-tert-butyl-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 7-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-one

Database IDs

• MDL Number: MFCD11590839
• PubChem SID: 164329022
• PubChem CID: 604562

CALCULATED PROPERTIES

• Acid pKa: 16.703161
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.826181
• LogD (pH = 7.4): 3.826181
• Log P: 3.826181
• Molar Refractivity: 62.9926 cm^3
• Polarizability: 24.325739 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.951

Product Information

• Purity: 95%