1,3-bis(undecanoyloxy)propan-2-yl undecanoate

• ChemBase ID: 132965
• Molecular Formular: C36H68O6
• Molecular Mass: 596.92152
• Monoisotopic Mass: 596.5015899
• SMILES: CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COC(=O)CCCCCCCCCC
• InChI: InChI=1S/C36H68O6/c1-4-7-10-13-16-19-22-25-28-34(37)40-31-33(42-36(39)30-27-24-21-18-15-12-9-6-3)32-41-35(38)29-26-23-20-17-14-11-8-5-2/h33H,4-32H2,1-3H3
• InChIKey: MBXVIRZWSHICAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(undecanoyloxy)propan-2-yl undecanoate
• IUPAC Traditional name: triundecanoin
• Synonyms: 1,2,3-Triundecanoylglycerol; Glycerol triundecanoate; Triundecanoin; Glyceryl triundecanoate

Database IDs

• CAS Number: 13552-80-2
• EC Number: 236-935-8
• MDL Number: MFCD00042869
• Beilstein Number: 1810343
• PubChem SID: 24889897; 24900296; 162227242
• PubChem CID: 83574

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 12.255618
• LogD (pH = 7.4): 12.255618
• Log P: 12.255618
• Molar Refractivity: 172.2753 cm^3
• Polarizability: 69.3269 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 35
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 24-32 °C

Safety Information

• RTECS: YQ2581000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%; ≥99.0% (GC)
• Grade: puriss.
• Linear Formula: [CH3(CH2)9COOCH2]2CHOCO(CH2)9CH3