naphthalen-2-yl pentanoate

• ChemBase ID: 131988
• Molecular Formular: C15H16O2
• Molecular Mass: 228.28634
• Monoisotopic Mass: 228.11502975
• SMILES: CCCCC(=O)Oc1ccc2ccccc2c1
• Canonical SMILES: CCCCC(=O)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C15H16O2/c1-2-3-8-15(16)17-14-10-9-12-6-4-5-7-13(12)11-14/h4-7,9-11H,2-3,8H2,1H3
• InChIKey: ZMPGOHSLJBONFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-2-yl pentanoate
• IUPAC Traditional name: naphthalen-2-yl pentanoate
• Synonyms: Pentanoic acid 2-naphthyl ester; 2-Naphthyl valerate

Database IDs

• CAS Number: 71974-07-7
• MDL Number: MFCD00055917
• PubChem SID: 162226265
• PubChem CID: 532715

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1596565
• LogD (pH = 7.4): 4.1596565
• Log P: 4.1596565
• Molar Refractivity: 67.4695 cm^3
• Polarizability: 27.841278 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3