1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate

• ChemBase ID: 105147
• Molecular Formular: C39H72O5
• Molecular Mass: 620.98598
• Monoisotopic Mass: 620.5379754
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)CO
• InChI: InChI=1S/C39H72O5/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/h17-20,37,40H,3-16,21-36H2,1-2H3
• InChIKey: AFSHUZFNMVJNKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate
• IUPAC Traditional name: 1-hydroxy-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate
• Synonyms: (9Z)-9-Octadecenoic acid 1,1′-[1-(hydroxymethyl)-1,2-ethanediyl] ester; DG(18:1(9Z)/18:1(9Z)/0:0)[rac]; (±)-1,2-Diolein; 1,2-Di(cis-9-octadecenoyl)-rac-glycerol; rac-1,2-Dioleoylglycerol; rac-Glycerol 1,2-dioleate; 1,2-Dioleoyl-rac-glycerol; 1,2-Dioleoyl-rac-glycerol (c18:1, [cis]-9); 1,2-Di[cis-9-octadecenoyl]-rac-glycerol; (±)-DIOLEOYLGLYCEROL (18:1); (±)-1,2-二油精; 1,2-二(顺式-9-油酰基)-rac-甘油; rac-1,2-二油酰基甘油; rac-甘油-1,2-二油酸酯; 1,2-二油酰基-rac-甘油

Database IDs

• CAS Number: 3738-74-7; 2442-61-7
• MDL Number: MFCD00043031
• Beilstein Number: 1917687
• PubChem SID: 24894210; 162093284
• PubChem CID: 5316909

CALCULATED PROPERTIES

• Acid pKa: 14.577784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 13.057525
• LogD (pH = 7.4): 13.057525
• Log P: 13.057525
• Molar Refractivity: 188.3361 cm^3
• Polarizability: 74.24763 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C
• 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: ≥97%; ≥98.0% (TLC); 98%
• Compostion: 18:1, ≥99% (fatty acid)
• Impurities: ≤3% 1,3-isomer
• Shipped in: dry ice
• Empirical Formula (Hill Notation): C39H72O5

DETAILS

MP Biomedicals - 02158918

Purity: 98%
Shipped in dry ice to minimize isomerization.

Sigma Aldrich - D8394

Caution
Some isomerization may occur in storage or in solution.