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

• ChemBase ID: 69105
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C1(=O)CCCc2cccc(c12)OC
• Canonical SMILES: COc1cccc2c1C(=O)CCC2
• InChI: InChI=1S/C11H12O2/c1-13-10-7-3-5-8-4-2-6-9(12)11(8)10/h3,5,7H,2,4,6H2,1H3
• InChIKey: DJFIWDAAEBDDES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 8-methoxy-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 3,4-Dihydro-8-methoxynaphthalen-1(2H)-one

Database IDs

• CAS Number: 13185-18-7
• MDL Number: MFCD01546945
• PubChem SID: 162034834
• PubChem CID: 11275335

CALCULATED PROPERTIES

• Acid pKa: 16.22778
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1234534
• LogD (pH = 7.4): 2.1234534
• Log P: 2.1234534
• Molar Refractivity: 50.7899 cm^3
• Polarizability: 19.531483 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%