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

• ChemBase ID: 797823
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: C1CCc2c(C1=O)cccc2C
• Canonical SMILES: O=C1CCCc2c1cccc2C
• InChI: InChI=1S/C11H12O/c1-8-4-2-6-10-9(8)5-3-7-11(10)12/h2,4,6H,3,5,7H2,1H3
• InChIKey: ZYBCYRGGMARDQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 5-methyl-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 5-Methyl-1-tetralone

Database IDs

• CAS Number: 6939-35-1

CALCULATED PROPERTIES

• Acid pKa: 16.720839
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7945461
• LogD (pH = 7.4): 2.7945461
• Log P: 2.7945461
• Molar Refractivity: 49.3679 cm^3
• Polarizability: 18.790539 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%