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TRIARACHIDIN structure
TRIARACHIDIN structure

TRIARACHIDIN

Iupac Name:2,3-di(icosanoyloxy)propyl icosanoate
CAS No.: 620-64-4
Molecular Weight:975.63918
Modify Date.: 2022-10-31 04:11
Introduction: Solid View more+
1. Names and Identifiers
1.1 Name
TRIARACHIDIN
1.2 Synonyms

1,2,3-propanetriyltri(eicosanoate)1,2,3-TRIEICOSANOYL GLYCEROL2,3-Bis(icosanoyloxy)propyl icosanoate2,3-Di(icosanoyloxy)propyl icosanoateDynasan 120Eicosanoic acid, 1,2,3-propanetriyl esterEicosanoin, tri-eicosanoin,tri-Glycerol TrieicosanoatetriarachidoylglycerolTriarachinTriarachineTrieicosanoin/Arachidin(C20:0)

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1.3 CAS No.
620-64-4
1.4 CID
522017
1.5 EINECS(EC#)
210-646-7
1.6 Molecular Formula
C63H122O6 (isomer)
1.7 Inchi
InChI=1S/C63H122O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h60H,4-59H2,1-3H3
1.8 InChIkey
KCVWRCXEUJUXIG-UHFFFAOYSA-N
1.9 Canonical Smiles
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
1.10 Isomers Smiles
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
2. Properties
2.1 Density
0.903±0.06 g/cm3(Predicted)
2.1 Melting point
75-78 °C
2.1 Boiling point
863.6±32.0 °C(Predicted)
2.1 PSA
78.90000
2.1 logP
21.10970
2.1 Appearance
White to Almost white powder to crystal
2.2 StorageTemp
−20°C
3. Safety and Handling
3.1 WGK Germany
-
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

6. Precursor and Product
precursor:
506-30-9
506-30-9
7. Computational chemical data
  • Molecular Weight: 975.63918g/mol
  • Molecular Formula: C63H122O6
  • Compound Is Canonicalized: True
  • XLogP3-AA: 28.4
  • Exact Mass: 974.92414161
  • Monoisotopic Mass: 974.92414161
  • Complexity: 975
  • Rotatable Bond Count: 62
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 78.9
  • Heavy Atom Count: 69
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAABABIAAAACAAAFAAACAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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Eicosanoic acid,1,2,3-propanetriyl ester
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