naphthalen-1-yl pentanoate

• ChemBase ID: 132023
• Molecular Formular: C15H16O2
• Molecular Mass: 228.28634
• Monoisotopic Mass: 228.11502975
• SMILES: CCCCC(=O)Oc1cccc2c1cccc2
• Canonical SMILES: CCCCC(=O)Oc1cccc2c1cccc2
• InChI: InChI=1S/C15H16O2/c1-2-3-11-15(16)17-14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,2-3,11H2,1H3
• InChIKey: GRGNAHUPACBFOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-1-yl pentanoate
• IUPAC Traditional name: naphthalen-1-yl pentanoate
• Synonyms: Pentanoic acid 1-naphthyl ester; 1-Naphthyl valerate

Database IDs

• CAS Number: 4298-98-0
• MDL Number: MFCD00056595
• PubChem SID: 24897452; 162226300
• PubChem CID: 4224635

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: 27.84556 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless to pale yellow liquid

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C