docosyl octadecanoate

• ChemBase ID: 132331
• Molecular Formular: C40H80O2
• Molecular Mass: 593.062
• Monoisotopic Mass: 592.6158318
• SMILES: CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C40H80O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3
• InChIKey: SRKUMCYSWLWLLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: docosyl octadecanoate
• IUPAC Traditional name: docosyl octadecanoate
• Synonyms: Stearic acid behenyl ester; Behenyl stearate

Database IDs

• CAS Number: 22413-03-2
• EC Number: 244-971-0
• MDL Number: MFCD00079567
• PubChem SID: 24899743; 162226608
• PubChem CID: 625175

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 16.617748
• LogD (pH = 7.4): 16.617748
• Log P: 16.617748
• Molar Refractivity: 187.7463 cm^3
• Polarizability: 75.27893 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 38
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%