naphthalen-2-yl octanoate

• ChemBase ID: 112009
• Molecular Formular: C18H22O2
• Molecular Mass: 270.36608
• Monoisotopic Mass: 270.16197994
• SMILES: CCCCCCCC(=O)Oc1ccc2ccccc2c1
• Canonical SMILES: CCCCCCCC(=O)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H22O2/c1-2-3-4-5-6-11-18(19)20-17-13-12-15-9-7-8-10-16(15)14-17/h7-10,12-14H,2-6,11H2,1H3
• InChIKey: CXVZBUOSDMLXNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-2-yl octanoate
• IUPAC Traditional name: naphthalen-2-yl octanoate
• Synonyms: β-NAPHTHYL CAPRYLATE

Database IDs

• CAS Number: 10251-17-9
• PubChem SID: 162097261
• PubChem CID: 82494

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.493363
• LogD (pH = 7.4): 5.493363
• Log P: 5.493363
• Molar Refractivity: 81.2725 cm^3
• Polarizability: 33.382248 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05222174

MP Biomedicals Rare Chemical collection