1,3-bis(octadeca-9,12-dienoyloxy)propan-2-yl octadeca-9,12-dienoate

• ChemBase ID: 132233
• Molecular Formular: C57H98O6
• Molecular Mass: 879.38442
• Monoisotopic Mass: 878.73634086
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)COC(=O)CCCCCCC/C=C/C/C=C/CCCCC
• Canonical SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/C/C=C/CCCCC)COC(=O)CCCCCCC/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16+,20-17+,21-18+,28-25+,29-26+,30-27+
• InChIKey: HBOQXIRUPVQLKX-MWJBUCGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(octadeca-9,12-dienoyloxy)propan-2-yl octadeca-9,12-dienoate; 1,3-bis[(9E,12E)-octadeca-9,12-dienoyloxy]propan-2-yl (9E,12E)-octadeca-9,12-dienoate
• IUPAC Traditional name: linolein; 1,3-bis[(9E,12E)-octadeca-9,12-dienoyloxy]propan-2-yl (9E,12E)-octadeca-9,12-dienoate
• Synonyms: 1,2,3-Tri-(cis,cis-9,12-octadecadienoyl)glycerol; 1,2,3-Trilinoleoylglycerol; Glycerol trilinoleate; Trilinolein; Glyceryl trilinoleate; 1,2,3-Tri-([trans,trans]-9,12-octadecadienoyl)glycerol; Trilinolelaidin; Glyceryl trilinolelaidate; 1,2,3-三-(顺,顺-9,12-十八二烯酰基)甘油; 1,2,3-三亚油酰基甘油; 三亚油精; 三亚油酸甘油酯; 甘油三亚油酸酯

Database IDs

• CAS Number: 5188-25-0; 537-40-6
• EC Number: 208-666-6
• MDL Number: MFCD00042909; MFCD00069998
• Beilstein Number: 1718698
• PubChem SID: 24889609; 162226510
• PubChem CID: 6172953

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 19.42003
• LogD (pH = 7.4): 19.42003
• Log P: 19.42003
• Molar Refractivity: 275.5959 cm^3
• Polarizability: 106.63301 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 50
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid
• Density: 0.925 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.479

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3; nwg
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥98.0% (GC)
• Grade: purum
• Empirical Formula (Hill Notation): C57H98O6

DETAILS

Sigma Aldrich - T5007

包装
Sealed ampule.