4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 256505
• Molecular Formular: C12H14O
• Molecular Mass: 174.23896
• Monoisotopic Mass: 174.10446507
• SMILES: c12c(C(=O)CCC1(C)C)cccc2
• Canonical SMILES: O=C1CCC(c2c1cccc2)(C)C
• InChI: InChI=1S/C12H14O/c1-12(2)8-7-11(13)9-5-3-4-6-10(9)12/h3-6H,7-8H2,1-2H3
• InChIKey: NHDVZOXPHYFANX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 4,4-dimethyl-2,3-dihydronaphthalen-1-one
• Synonyms: 4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one; 4,4-Dimethyl-3,4-dihydro-2H-naphthalen-1-one

Database IDs

• CAS Number: 2979-69-3
• MDL Number: MFCD00089606
• PubChem SID: 164312415
• PubChem CID: 236547

CALCULATED PROPERTIES

• Acid pKa: 16.387177
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.868191
• LogD (pH = 7.4): 2.8681908
• Log P: 2.868191
• Molar Refractivity: 53.3504 cm^3
• Polarizability: 20.715052 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.163

Product Information

• Purity: 93%; 95%