naphthalen-2-yl 2-methylpropanoate

• ChemBase ID: 110769
• Molecular Formular: C14H14O2
• Molecular Mass: 214.25976
• Monoisotopic Mass: 214.09937969
• SMILES: CC(C)C(=O)Oc1ccc2ccccc2c1
• Canonical SMILES: O=C(C(C)C)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C14H14O2/c1-10(2)14(15)16-13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,1-2H3
• InChIKey: RVFNBABJYWYXFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-2-yl 2-methylpropanoate
• IUPAC Traditional name: naphthalen-2-yl 2-methylpropanoate
• Synonyms: β-NAPHTHYL ISOBUTYRATE

Database IDs

• PubChem SID: 162106431
• PubChem CID: 532743

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8135056
• LogD (pH = 7.4): 3.8135056
• Log P: 3.8135056
• Molar Refractivity: 62.842 cm^3
• Polarizability: 25.994284 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216249

MP Biomedicals Rare Chemical collection