1,3-bis(tricosanoyloxy)propan-2-yl tricosanoate

• ChemBase ID: 134391
• Molecular Formular: C72H140O6
• Molecular Mass: 1101.8784
• Monoisotopic Mass: 1101.0649922
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C72H140O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-70(73)76-67-69(78-72(75)66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)68-77-71(74)65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h69H,4-68H2,1-3H3
• InChIKey: JDRVRMABYZMJHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(tricosanoyloxy)propan-2-yl tricosanoate
• IUPAC Traditional name: 1,3-bis(tricosanoyloxy)propan-2-yl tricosanoate
• Synonyms: 1,2,3-Tritricosanoylglycerol; Tritricosanoin; Glyceryl tritricosanoate

Database IDs

• CAS Number: 86850-72-8
• MDL Number: MFCD00133881
• PubChem SID: 24899966; 162228667
• PubChem CID: 5076195

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 28.26009
• LogD (pH = 7.4): 28.26009
• Log P: 28.26009
• Molar Refractivity: 337.9113 cm^3
• Polarizability: 135.73499 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 71
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• 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: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%