naphthalen-2-yl octadecanoate

• ChemBase ID: 102289
• Molecular Formular: C28H42O2
• Molecular Mass: 410.63188
• Monoisotopic Mass: 410.31848058
• SMILES: CCCCCCCCCCCCCCCCCC(=O)Oc1cc2c(cccc2)cc1
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(29)30-27-23-22-25-19-17-18-20-26(25)24-27/h17-20,22-24H,2-16,21H2,1H3
• InChIKey: JIMMXKUAHBEQPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-2-yl octadecanoate
• IUPAC Traditional name: naphthalen-2-yl octadecanoate
• Synonyms: 2-Naphthyl stearate; Octadecanoic acid 2-naphthyl ester; 2-Naphthyl stearate; β-NAPHTHYL STEARATE

Database IDs

• CAS Number: 6343-74-4
• EC Number: 228-742-2
• MDL Number: MFCD00051169
• PubChem SID: 24897439; 162089980
• PubChem CID: 80657

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.93905
• LogD (pH = 7.4): 9.93905
• Log P: 9.93905
• Molar Refractivity: 127.2825 cm^3
• Polarizability: 51.852386 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 75°C

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ~95%; 96-99%

DETAILS

MP Biomedicals - 02100986

Crystalline
Purity: 96-99%

MP Biomedicals - 05216226

MP Biomedicals Rare Chemical collection