1-hydroxy-3-(octadecanoyloxy)propan-2-yl octadecanoate

• ChemBase ID: 111785
• Molecular Formular: C39H76O5
• Molecular Mass: 625.01774
• Monoisotopic Mass: 624.56927553
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)CO
• InChI: InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)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: UHUSDOQQWJGJQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-3-(octadecanoyloxy)propan-2-yl octadecanoate
• IUPAC Traditional name: distearoylglycerol; distearin
• Synonyms: rac-GLYCEROL-1,2-DISTEARATE; Distearoylglycerol mixed isomers; rac-Glycerol 1,2-distearate; DL-1,2-Distearin; rac-1,2-Distearoylglycerol; 1,2-Distearoyl-rac-glycerol; 1,2-Dioctadecanoyl-rac-glycerol; 1,2-Distearin; DG(18:0/18:0/0:0)[rac]; NSC 75181; Octadecanoic acid 1,1′-[1-(hydroxymethyl)-1,2-ethanediyl] ester; 1,2-硬脂酸甘油酯; 甘油硬脂酸; 二硬脂酸甘油酯

Database IDs

• CAS Number: 1323-83-7; 51063-97-9
• EC Number: 256-941-4
• MDL Number: MFCD00066515
• Beilstein Number: 1730305
• PubChem SID: 162098103; 24894218; 24894243; 24867315
• PubChem CID: 102615

CALCULATED PROPERTIES

• Acid pKa: 14.577784
• 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

• Melting Point: 72-74 °C

Safety Information

• German water hazard class: 1; 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~99%; ≥99%; ≥99.0% (GC)
• Impurities: 1,3-isomer, essentially free
• Empirical Formula (Hill Notation): C39H76O5

DETAILS

MP Biomedicals - 05220955

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D9019

Other Notes
Approx. 50% 1,3- and 50% 1,2-isomer.

Sigma Aldrich - 43697

Packaging
250 mg in glass bottle