hexadecyl docosanoate

• ChemBase ID: 153395
• Molecular Formular: C38H76O2
• Molecular Mass: 565.00884
• Monoisotopic Mass: 564.58453167
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C38H76O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h3-37H2,1-2H3
• InChIKey: UEDYHQHDUXDFGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyl docosanoate
• IUPAC Traditional name: hexadecyl docosanoate
• Synonyms: Behenic acid palmityl ester; Docosanoic acid hexadecanyl ester; Palmityl behenate

Database IDs

• CAS Number: 42233-11-4
• EC Number: 255-727-8
• MDL Number: MFCD00056273
• PubChem SID: 162247534
• PubChem CID: 162506

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 15.728612
• LogD (pH = 7.4): 15.728612
• Log P: 15.728612
• Molar Refractivity: 178.5443 cm^3
• Polarizability: 71.58571 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C38H76O2