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

• ChemBase ID: 128069
• Molecular Formular: C57H98O6
• Molecular Mass: 879.38442
• Monoisotopic Mass: 878.73634086
• SMILES: O=C(OCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)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-BBWANDEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
• IUPAC Traditional name: triglyceride
• Synonyms: Glyceryl trilinoleate; Efaderma F; Glycerin Trilinoleate; LLL; LLL triacylglycerol; Linoleic Triglyceride; Triglyceride LLL; Trilinoleoylglycerol; Trilinoleyl Glyceride; (9Z,12Z)-9,12-Octadecadienoic Acid 1,2,3-Propanetriyl Ester.; Glycerol Trilinoleate; Trilinolein; Glyceryl trilinoleate; Glycerol trilinoleate; Linolein; 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: 537-40-6
• EC Number: 208-666-6
• MDL Number: MFCD00042909
• Beilstein Number: 1718698
• PubChem SID: 162222385; 24900425
• PubChem CID: 5322095; 79042
• Chemspider ID: 71374
• Wikipedia Title: Linolein

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

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: liquid; Yellow Oil
• Density: 0.925 g/mL at 20 °C; 0.925 g/mL at 20 °C(lit.)

Safety Information

• Storage Condition: Refrigerator
• German water hazard class: nwg
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (TLC)

DETAILS

Sigma Aldrich - T9517

包装
密封安瓿瓶。

Toronto Research Chemicals - G601535

Polyunsaturaded fatty acid.