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CAS No.: | 60-01-5 |
---|---|
Name: | Tributyrin |
Article Data: | 24 |
Molecular Structure: | |
Formula: | C15H26O6 |
Molecular Weight: | 302.368 |
Synonyms: | Butyrin,tri- (6CI,8CI);Butyryl triglyceride;Glycerin tributyrate;Glyceroltributanoate;Glycerol tributyrate;Glyceroltributyrin;Glyceryl tributanoate;Glyceryl tributyrate;NSC 661583;Tri-n-butyrin;Tributanoin;Tributin;Tributyrin;Tributyroin;Tributyryl glyceride;Tributyrylglycerol; |
EINECS: | 200-451-5 |
Density: | 1.054 g/cm3 |
Melting Point: | -75 °C |
Boiling Point: | 307.499 °C at 760 mmHg |
Flash Point: | 143.415 °C |
Solubility: | Not miscible in water. |
Appearance: | colourless liquid |
Safety: | 24/25 |
PSA: | 78.90000 |
LogP: | 2.38490 |
Conditions | Yield |
---|---|
With phosphoric acid; aminosulfonic acid at 100℃; for 12h; Catalytic behavior; Reagent/catalyst; Temperature; Green chemistry; | 96.17% |
With sodium hydrogen sulfate at 150℃; Reagent/catalyst; Large scale; | 96.49% |
With sulfonated charcoal In benzene for 7h; Heating; | 94% |
Conditions | Yield |
---|---|
With SBA-15-sulfonic acid mesoporous molecular sieve; ZSM-5 acid zeolite at 100℃; Temperature; Green chemistry; | 95.3% |
Conditions | Yield |
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With xylene |
Conditions | Yield |
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With camphoric acid | |
With sulfuric acid at 204℃; |
Conditions | Yield |
---|---|
With phosphorus pentachloride at 200℃; |
Conditions | Yield |
---|---|
unter staendiger Entfernung des entstehenden Wassers; |
Conditions | Yield |
---|---|
With hydrogenchloride In pyridine; water; glycerol | 29.6 g (98%) |
glycerol
butyric acid
A
tributyrin
B
1-monobutyrin
C
β-dibutyrin
D
2-monobutyroylglycerol
E
1,3-dibutanoyloxy-2-propanol
Conditions | Yield |
---|---|
at 115℃; for 24h; |
glycerol
butyric acid
A
tributyrin
B
β-dibutyrin
C
1,3-dibutanoyloxy-2-propanol
Conditions | Yield |
---|---|
With sulphonated hydrothermal carbon at 115℃; for 24h; Catalytic behavior; chemoselective reaction; |
The Tributyrin, with the CAS registry number 60-01-5, is also known as Butyrin, tri-. It belongs to the product categories of Functional Materials; Plasticizer; Polyalcohol Ethers, Esters (Plasticizer). Its EINECS registry number is 200-451-5. This chemical's molecular formula is C15H26O6 and molecular weight is 302.36. Its IUPAC name is called 2,3-di(butanoyloxy)propyl butanoate. When you are using this chemical, please be cautious about it. You must avoid contact with skin and eyes. Tributyrin is also used in microbiological laboratories to identify the bacterium Moraxella catarrhalis. Tributyrin is a stable and rapidly absorbed prodrug of butyric acid which enhances antiproliferative effects of dihydroxycholecalciferol in human colon cancer cells.
Physical properties of Tributyrin: (1)ACD/LogP: 3.27; (2)ACD/LogD (pH 5.5): 3.273; (3)ACD/LogD (pH 7.4): 3.273; (4)ACD/BCF (pH 5.5): 180.955; (5)ACD/BCF (pH 7.4): 180.955; (6)ACD/KOC (pH 5.5): 1437.395; (7)ACD/KOC (pH 7.4): 1437.395; (8)#H bond acceptors: 6; (9)#Freely Rotating Bonds: 14; (10)Index of Refraction: 1.448; (11)Molar Refractivity: 76.825 cm3; (12)Molar Volume: 286.96 cm3; (13)Surface Tension: 35.51 dyne/cm; (14)Density: 1.054 g/cm3; (15)Flash Point: 143.415 °C; (16)Enthalpy of Vaporization: 54.81 kJ/mol; (17)Boiling Point: 307.499 °C at 760 mmHg; (18)Vapour Pressure: 0.001 mmHg at 25°C.
Preparation of Tributyrin: this chemical can be prepared by butyric acid and propane-1,2,3-triol. This reaction will need reagent aluminium sulfate.
Uses of Tributyrin: it can be used to produce (R)-2-octyl butyrate at ambient temperature. This reaction will need reagent 0.1 M phosphate buffer with reaction time of 140 hours. The yield is about 82%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
(2)InChI: InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
(3)InChIKey: UYXTWWCETRIEDR-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 320mg/kg (320mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Acta Physiologica Scandinavica. Vol. 40, Pg. 338, 1957. |
mouse | LD50 | oral | 12800mg/kg (12800mg/kg) | Kodak Company Reports. Vol. 21MAY1971, | |
rat | LC | inhalation | > 75ppm/6H (75ppm) | Kodak Company Reports. Vol. 21MAY1971, | |
rat | LD50 | oral | 3200mg/kg (3200mg/kg) | Kodak Company Reports. Vol. 21MAY1971, |