octadecyl docosanoate

• ChemBase ID: 111319
• Molecular Formular: C40H80O2
• Molecular Mass: 593.062
• Monoisotopic Mass: 592.6158318
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C40H80O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40(41)42-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3
• InChIKey: GAQPWOABOQGPKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecyl docosanoate
• IUPAC Traditional name: octadecyl docosanoate
• Synonyms: STEARYL BEHENATE; Behenic acid stearyl ester; Stearyl behenate

Database IDs

• CAS Number: 24271-12-3
• EC Number: 246-115-1
• MDL Number: MFCD00048672
• PubChem SID: 24892026; 162096684
• PubChem CID: 90435

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: nwg
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ~99%

DETAILS

MP Biomedicals - 05218614

MP Biomedicals Rare Chemical collection