4-(acetyloxy)-3-methylnaphthalen-1-yl acetate

• ChemBase ID: 294303
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: Cc1cc(OC(=O)C)c2ccccc2c1OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc(C)c(c2c1cccc2)OC(=O)C
• InChI: InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3
• InChIKey: RYWSYCQQUDFMAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(acetyloxy)-3-methylnaphthalen-1-yl acetate
• IUPAC Traditional name: 4-(acetyloxy)-3-methylnaphthalen-1-yl acetate
• Synonyms: 2-Methylnaphthalene-1,4-diyl diacetate; 2-methyl-1,4-Naphthalenediol diacetate

Database IDs

• CAS Number: 573-20-6
• MDL Number: MFCD00021469
• PubChem SID: 180679834
• PubChem CID: 11310

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.690666
• LogD (pH = 7.4): 2.690666
• Log P: 2.690666
• Molar Refractivity: 69.8142 cm^3
• Polarizability: 28.451244 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%