1,3-bis(dodecanoyloxy)propan-2-yl dodecanoate

• ChemBase ID: 102909
• Molecular Formular: C39H74O6
• Molecular Mass: 639.00126
• Monoisotopic Mass: 638.54854009
• SMILES: CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3
• InChIKey: VMPHSYLJUKZBJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(dodecanoyloxy)propan-2-yl dodecanoate
• IUPAC Traditional name: 1,3-bis(dodecanoyloxy)propan-2-yl dodecanoate
• Synonyms: 1,2,3-Tridodecanoylglycerol; 1,2,3-Trilauroylglycerol; Glycerol trilaurate; Glyceryl trilaurate; Tridodecanoin; Glyceryl tridodecanoate; TRILAURIN; Trilaurin; Glyceryl tridodecanoate

Database IDs

• CAS Number: 538-24-9
• EC Number: 208-687-0
• MDL Number: MFCD00026559
• Beilstein Number: 1730452
• PubChem SID: 24900235; 162091240
• PubChem CID: 10851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 13.589324
• LogD (pH = 7.4): 13.589324
• Log P: 13.589324
• Molar Refractivity: 186.0783 cm^3
• Polarizability: 74.85563 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 38
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 46.5 °C(lit.)

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~98%; ~99%; ≥97.0% (GC); ≥99%; ≥99.0% (GC)
• Linear Formula: [CH3(CH2)10COOCH2]2CHOCO(CH2)10CH3

DETAILS

MP Biomedicals - 02105348

Crystalline
Purity: ~99%