2-hydroxy-3-(octadecanoyloxy)propyl octadecanoate

• ChemBase ID: 132554
• Molecular Formular: C39H76O5
• Molecular Mass: 625.01774
• Monoisotopic Mass: 624.56927553
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)O
• InChI: InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3
• InChIKey: IZHVBANLECCAGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(octadecanoyloxy)propyl octadecanoate
• IUPAC Traditional name: 2-hydroxy-3-(octadecanoyloxy)propyl octadecanoate
• Synonyms: 1,3-Dioctadecanoylglycerol; 1,3-Distearoylglycerol; 1,3-Distearin; Glyceryl 1,3-distearate; Octadecanoic Acid 2-Hydroxy-1,3-Propanediyl Ester; 1,3-di-Stearin; 1,3-Di-O-stearoylglycerol; 1,3-Distearoylglycerin; Glycerin 1,3-Distearate; Glycerol 1,3-Distearate; Glyceryl 1,3-Distearate; NSC 404229; Stearic Acid Diglycerin Ester; sn-1,3-Distearoylglycerol; Glyceryl 1,3-Distearate

Database IDs

• CAS Number: 504-40-5
• EC Number: 207-992-6
• MDL Number: MFCD00053741
• Beilstein Number: 1810306
• PubChem SID: 24894200; 162226831
• PubChem CID: 101269

CALCULATED PROPERTIES

• Acid pKa: 13.631222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 13.781368
• LogD (pH = 7.4): 13.781368
• Log P: 13.781368
• Molar Refractivity: 186.1029 cm^3
• Polarizability: 74.723885 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 38
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid

Safety Information

• Storage Condition: -20°C Freezer
• 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% (TLC)

DETAILS

Toronto Research Chemicals - G601490

Glyceryl derivative.