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

• ChemBase ID: 235904
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: c12C(=O)CCCc1ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)C(=O)CCC2
• InChI: InChI=1S/C11H12O/c1-8-5-6-9-3-2-4-11(12)10(9)7-8/h5-7H,2-4H2,1H3
• InChIKey: GGMYZZBVIWUXEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 7-methyl-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 7-Methyl-3,4-dihydronaphthalen-1(2H)-one; 7-methyl-1,2,3,4-tetrahydronaphthalen-1-one

Database IDs

• CAS Number: 22009-37-6
• MDL Number: MFCD00087600
• PubChem SID: 164291814
• PubChem CID: 89147

CALCULATED PROPERTIES

• Acid pKa: 16.722954
• 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: 18.790382 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28 - 30°C
• Hydrophobicity(logP): 2.624

Product Information

• Purity: 95%; 95+%