2-methylnaphthalen-1-yl acetate

• ChemBase ID: 798174
• Molecular Formular: C13H12O2
• Molecular Mass: 200.23318
• Monoisotopic Mass: 200.08372962
• SMILES: c1cc2c(cc1)ccc(c2OC(=O)C)C
• Canonical SMILES: CC(=O)Oc1c(C)ccc2c1cccc2
• InChI: InChI=1S/C13H12O2/c1-9-7-8-11-5-3-4-6-12(11)13(9)15-10(2)14/h3-8H,1-2H3
• InChIKey: WVOAPRDRMLHUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylnaphthalen-1-yl acetate
• IUPAC Traditional name: 2-methylnaphthalen-1-yl acetate
• Synonyms: 1-acetoxy-2-methylNaphthalene

Database IDs

• CAS Number: 1386868

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.083405
• LogD (pH = 7.4): 3.083405
• Log P: 3.083405
• Molar Refractivity: 58.6818 cm^3
• Polarizability: 24.070204 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%