Docosanoic acid, 1,2,3-propanetriyl ester

Docosanoic acid, 1,2,3-propanetriyl ester
Compound Structure:
Synonyms: 2,3-di(docosanoyloxy)propyl docosanoate; Tribehenin; Tridocosanoin; Glyceryl tribehenate; 1,2,3-Tridocosanoyl Glycerol; Compritol 888; Propane-1,2,3-triyl tridocosanoate; Glycerol Tridocosanoate; Behenic acid, 1,2,3-propanetriol ester;
Compound ID: NMPC-978
PubChem ID:

62726
Molecular Formula: C69H134O6
Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIKey: DMBUODUULYCPAK-UHFFFAOYSA-N
About the compound:

GHS Hazard Statements

Not Classified

Reported as not meeting GHS hazard criteria by 148 of 148 companies. For more detailed information, please visit ECHA C&L website.
Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

1059.8 g/mol

XLogP3-AA

31.7

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

6

Rotatable Bond Count

68

Exact Mass

1059.01804199 g/mol

Monoisotopic Mass

1059.01804199 g/mol

Topological Polar Surface Area

78.9Ų

Heavy Atom Count

75

Formal Charge

0

Complexity

1070

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

Solid

Melting Point

82.5 °C

Source: PubChem
Source Species: Phyllanthus amarus
Dioscorea dumetorum
Paullinia pinnata
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