1-(6-methylnaphthalen-2-yl)ethan-1-one

• ChemBase ID: 150326
• Molecular Formular: C13H12O
• Molecular Mass: 184.23378
• Monoisotopic Mass: 184.088815
• SMILES: Cc1ccc2cc(ccc2c1)C(=O)C
• Canonical SMILES: Cc1ccc2c(c1)ccc(c2)C(=O)C
• InChI: InChI=1S/C13H12O/c1-9-3-4-13-8-11(10(2)14)5-6-12(13)7-9/h3-8H,1-2H3
• InChIKey: SPAYGOAEIJHIDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylnaphthalen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-methylnaphthalen-2-yl)ethanone
• Synonyms: 6′-Methyl-2′-acetonaphthone; 6'-甲基-2'-乙酰萘酮

Database IDs

• CAS Number: 24875-94-3
• MDL Number: MFCD00011541
• PubChem SID: 162244487; 24857946
• PubChem CID: 598085

CALCULATED PROPERTIES

• Acid pKa: 16.0257
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0337915
• LogD (pH = 7.4): 3.0337915
• Log P: 3.0337915
• Molar Refractivity: 57.9522 cm^3
• Polarizability: 23.441319 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3C10H6COCH3

DETAILS

Sigma Aldrich - 297909

Packaging
1 g in glass bottle