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

• ChemBase ID: 111851
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: Cc1cc2c(cc1)C(=O)CCC2
• Canonical SMILES: Cc1ccc2c(c1)CCCC2=O
• InChI: InChI=1S/C11H12O/c1-8-5-6-10-9(7-8)3-2-4-11(10)12/h5-7H,2-4H2,1H3
• InChIKey: FPOGGJAFMWYNLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 6-methyl-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 6-METHYL-α-TETRALONE

Database IDs

• CAS Number: 51015-29-3
• EC Number: 256-913-1
• PubChem SID: 162097124
• PubChem CID: 162620

CALCULATED PROPERTIES

• Acid pKa: 16.838976
• 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: 18.790333 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05221351

MP Biomedicals Rare Chemical collection