icosyl hexadecanoate

• ChemBase ID: 104469
• Molecular Formular: C36H72O2
• Molecular Mass: 536.95568
• Monoisotopic Mass: 536.55323154
• SMILES: CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C36H72O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h3-35H2,1-2H3
• InChIKey: OMQAAHBXTQQRLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: icosyl hexadecanoate
• IUPAC Traditional name: icosyl hexadecanoate
• Synonyms: Arachidyl palmitate; PALMITIC ACID ARACHIDYL ESTER

Database IDs

• CAS Number: 22413-01-0
• EC Number: 244-968-4
• PubChem SID: 162091798
• PubChem CID: 89702

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 14.839475
• LogD (pH = 7.4): 14.839475
• Log P: 14.839475
• Molar Refractivity: 169.3423 cm^3
• Polarizability: 67.89258 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 34
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02156035

Crystalline