1,3-bis[(9E)-octadec-9-enoyloxy]propan-2-yl (9E)-octadec-9-enoate

• ChemBase ID: 102808
• Molecular Formular: C57H104O6
• Molecular Mass: 885.43206
• Monoisotopic Mass: 884.78329105
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C57H104O6/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/h25-30,54H,4-24,31-53H2,1-3H3
• InChIKey: PHYFQTYBJUILEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(9E)-octadec-9-enoyloxy]propan-2-yl (9E)-octadec-9-enoate; 1,3-bis(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate
• IUPAC Traditional name: trielaidin; 1,3-bis(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate
• Synonyms: (9Z)9-Octadecenoic acid 1,2,3-propanetriyl ester; 1,2,3-Tri(cis-9-octadecenoyl)glycerol; Glycerol triolein; Oleic acid triglyceride; Oleic triglyceride; TG(18:1(9Z)/18:1(9Z)/18:1(9Z)); Triolein; Glyceryl trioleate; GLYCERYLTRIOLEATE,TECH; Glyceryl trielaidate; Glycerol trioleate; Glycerol 1,2,3-tri(trans-9-octadecenoate); Trielaidin; TRIOLEIN; 甘油三油酸酯

Database IDs

• CAS Number: 122-32-7; 537-39-3
• EC Number: 204-534-7; 208-665-0
• MDL Number: MFCD00067496; MFCD00137563
• Beilstein Number: 1718692
• PubChem SID: 162089076; 24889743; 24900447
• PubChem CID: 5364673; 5497163
• CHEBI ID: 53753
• Chemspider ID: 4593733
• MeSH Name: Triolein
• Unique Ingredient Identifier: O05EC62663
• Wikipedia Title: Triolein

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 20.505795
• LogD (pH = 7.4): 20.505795
• Log P: 20.505795
• Molar Refractivity: 272.2461 cm^3
• Polarizability: 107.34218 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 53
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: chloroform: soluble0.1 g/mL, clear, colorless
• Apperance: colourless viscous liquid
• Melting Point: -4°C; 4.85°C (278K)
• Boiling Point: 235-240 °C/18 mmHg(lit.); 235-240°C; 554.25°C (827.4K)
• Flash Point: 302.6°C; 330 °C; 626 °F
• Density: 0.91 g/ml; 0.91 g/mL(lit.); 0.95 g/cm^3
• Refractive Index: n20/D 1.469; n20/D 1.470

Safety Information

• Storage Condition: 2-8°C
• RTECS: RG1936500
• German water hazard class: nwg
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥95%; ≥60% (GC); ≥97.0% (TLC); ≥99%; ≥99.0% (GC)
• Grade: technical
• Compostion: 18:1, ~98% (fatty acid)
• Linear Formula: (C17H33COOCH2)2CHOCOC17H33

DETAILS

MP Biomedicals - 05204027

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02103122

Purity: 95+%
1 ml = approx. 0.91 g