1,3-bis(tetradecanoyloxy)propan-2-yl tetradecanoate

• ChemBase ID: 102863
• Molecular Formular: C45H86O6
• Molecular Mass: 723.16074
• Monoisotopic Mass: 722.64244047
• SMILES: CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3
• InChIKey: DUXYWXYOBMKGIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(tetradecanoyloxy)propan-2-yl tetradecanoate
• IUPAC Traditional name: trimyristin
• Synonyms: 1,2,3-Tritetradecanoyl-rac-glycerol; Glycerol trimyristate; Glyceryl trimyristate; TRIMYRISTIN; 1,2,3-Tritetradecanoylglycerol; Trimyristin; Glyceryl trimyristate

Database IDs

• CAS Number: 555-45-3
• EC Number: 209-099-7
• MDL Number: MFCD00036229
• Beilstein Number: 1718242
• PubChem SID: 24900261; 162088773
• PubChem CID: 11148

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 16.256735
• LogD (pH = 7.4): 16.256735
• Log P: 16.256735
• Molar Refractivity: 213.6843 cm^3
• Polarizability: 85.9175 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 44
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 56-57 °C(lit.)

Safety Information

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

Product Information

• Purity: ~99%; ≥97.0% (GC); ≥99%; ≥99.0% (GC)
• Grade: puriss.; purum
• Linear Formula: [CH3(CH2)12COOCH2]2CHOCO(CH2)12CH3

DETAILS

MP Biomedicals - 02104794

Crystalline
Purity: ~99%