2-hydroxy-3-[(9E)-octadec-9-enoyloxy]propyl (9E)-octadec-9-enoate

• ChemBase ID: 105932
• Molecular Formular: C39H72O5
• Molecular Mass: 620.98598
• Monoisotopic Mass: 620.5379754
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)O
• InChI: InChI=1S/C39H72O5/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/h17-20,37,40H,3-16,21-36H2,1-2H3
• InChIKey: DRAWQKGUORNASA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-[(9E)-octadec-9-enoyloxy]propyl (9E)-octadec-9-enoate; 2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate
• IUPAC Traditional name: 2-hydroxy-3-[(9E)-octadec-9-enoyloxy]propyl (9E)-octadec-9-enoate; 2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate
• Synonyms: 1,3-Di(trans-9-octadecenoyl)glycerol; 1,3-Dielaidin; 1,3-Di-([cis]-9-octadecenoyl)-rac-glycerol; 1,3-DIOLEIN; Glycerol-1,2-and-1,3-dioleate; DIOLEIN; 1,3-Di(cis-9-octadecenoyl)glycerol; 1,3-Diolein

Database IDs

• CAS Number: 2465-32-9; 98168-52-6; 25637-84-7
• EC Number: 247-144-2; 219-569-3
• MDL Number: MFCD00042913; MFCD00070001
• PubChem SID: 162092625; 24894209; 24893770
• PubChem CID: 5316908

CALCULATED PROPERTIES

• Acid pKa: 13.631222
• 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

Physical Property

• Density: 0.921 g/ml

Safety Information

• Storage Condition: 0°C; -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: ~99%; ≥98% (GC); ≥99% (GC)
• Impurities: 1,2-isomer, essentially free
• Empirical Formula (Hill Notation): C39H72O5

DETAILS

MP Biomedicals - 02195151

Purity: ~99%
Mixed Isomers
Approx. 85% 1,3-isomer and 15% 1,2-isomer. Free of oleic acid.

MP Biomedicals - 02195152

Purity: ~99%
Substantially free of 1,2-isomer.

Sigma Aldrich - D3627

Packaging
Sealed ampule.