8-methyl-1,2,3,4-tetrahydronaphthalen-2-one

• ChemBase ID: 797806
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: c1c(c2c(cc1)CCC(=O)C2)C
• Canonical SMILES: O=C1CCc2c(C1)c(C)ccc2
• InChI: InChI=1S/C11H12O/c1-8-3-2-4-9-5-6-10(12)7-11(8)9/h2-4H,5-7H2,1H3
• InChIKey: QQZGDROMFGJFHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-1,2,3,4-tetrahydronaphthalen-2-one
• IUPAC Traditional name: 8-methyl-3,4-dihydro-1H-naphthalen-2-one
• Synonyms: 8-Methyl-3,4-dihydro-1H-naphthalen-2-one

Database IDs

• CAS Number: 31701-18-5

CALCULATED PROPERTIES

• Acid pKa: 15.574927
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7597036
• LogD (pH = 7.4): 2.7597036
• Log P: 2.7597036
• Molar Refractivity: 49.2228 cm^3
• Polarizability: 18.809666 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%