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

• ChemBase ID: 131588
• Molecular Formular: C57H104O6
• Molecular Mass: 885.43206
• Monoisotopic Mass: 884.78329105
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=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/b28-25-,29-26-,30-27-
• InChIKey: PHYFQTYBJUILEZ-IUPFWZBJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 122-32-7
• EC Number: 204-534-7
• MDL Number: MFCD00137563
• Beilstein Number: 1718692
• PubChem SID: 162225866; 24900471; 24900417
• PubChem CID: 5497163

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

• Boiling Point: 235-240 °C/18 mmHg(lit.)
• Flash Point: 330 °C; 626 °F
• Density: 0.91 g/mL(lit.)

Safety Information

• RTECS: RG1936500
• German water hazard class: -; nwg
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ~65%; ≥99%

DETAILS

Sigma Aldrich - T7140

包装
Sealed ampule.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. T7140.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - T9275

包装
Sealed ampule.

Sigma Aldrich - T7752

包装
1 L in glass bottle
100 mL in glass bottle