naphthalen-2-yl butanoate

• ChemBase ID: 131798
• Molecular Formular: C14H14O2
• Molecular Mass: 214.25976
• Monoisotopic Mass: 214.09937969
• SMILES: CCCC(=O)Oc1ccc2ccccc2c1
• Canonical SMILES: CCCC(=O)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C14H14O2/c1-2-5-14(15)16-13-9-8-11-6-3-4-7-12(11)10-13/h3-4,6-10H,2,5H2,1H3
• InChIKey: KCWQXDQUKLJUEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-2-yl butanoate
• IUPAC Traditional name: naphthalen-2-yl butanoate
• Synonyms: Butanoic acid 2-naphthyl ester; 2-Naphthyl butyrate

Database IDs

• CAS Number: 5856-33-7
• MDL Number: MFCD00046464
• PubChem SID: 24897852; 162226075
• PubChem CID: 347991

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7150881
• LogD (pH = 7.4): 3.7150881
• Log P: 3.7150881
• Molar Refractivity: 62.8685 cm^3
• Polarizability: 25.994303 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.12 g/mL at 25 °C(lit.)

Safety Information

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

DETAILS

Sigma Aldrich - N8125

包装
Sealed ampule.