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Name |
Docosanoic acid,1,2,3-propanetriyl ester |
EINECS | 242-471-7 |
CAS No. | 18641-57-1 | Density | 0.899 g/cm3 |
PSA | 78.90000 | LogP | 23.45030 |
Solubility | N/A | Melting Point |
83 °C |
Formula | C69H134O6 | Boiling Point | 911.8 °C at 760 mmHg |
Molecular Weight | 1059.82 | Flash Point | 321.6 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Docosanoin,tri- (7CI,8CI);Behenic acid triglyceride;Compritol 888ATO;Compritol ATO 888;Glycerin tribehenate;Glycerol tribehenate;Glyceryl behenate;Glyceryltribehenate;Glyceryl tridocosanoate;Lipovol GTB;Syncrowax HRC;SyncrowaxHRS;Tribehenin;Tribehenoylglycerol;Tridocosanoin; |
Article Data | 2 |
The Docosanoic acid,1,2,3-propanetriyl ester, with the CAS registry number 18641-57-1, is also known as Propane-1,2,3-triyl tridocosanoate. Its EINECS registry number is 242-471-7. This chemical's molecular formula is C69H134O6 and molecular weight is 1059.8. What's more, its IUPAC name is called 2,3-Di(docosanoyloxy)propyl docosanoate.
Physical properties about Docosanoic acid,1,2,3-propanetriyl ester are: (1)ACD/LogP: 31.64; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 31.64; (4)ACD/LogD (pH 7.4): 31.64; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 68; (12)Polar Surface Area: 78.9 Å2; (13)Index of Refraction: 1.467; (14)Molar Refractivity: 326.99 cm3; (15)Molar Volume: 1178.3 cm3; (16)Surface Tension: 34.1 dyne/cm; (17)Density: 0.899 g/cm3; (18)Flash Point: 321.6 °C; (19)Enthalpy of Vaporization: 132.63 kJ/mol; (20)Boiling Point: 911.8 °C at 760 mmHg; (21)Vapour Pressure: 3.91E-34 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC
(2) InChI: InChI=1/C69H134O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h66H,4-65H2,1-3H3
(3) InChIKey: DMBUODUULYCPAK-UHFFFAOYAE
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | oral | 5gm/kg (5000mg/kg) | United States Patent Document. Vol. #4098706, |