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| CAS No.: | 620-67-7 |
|---|---|
| Name: | TRIHEPTANOIN |
| Molecular Structure: | |
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|
|
| Formula: | C24H44O6 |
| Molecular Weight: | 428.61 |
| Synonyms: | Heptanoicacid, 1,2,3-propanetriyl ester (9CI);Heptanoin, tri- (6CI,7CI,8CI);DermofeelTC 7;Glycerol triheptanoate;Glyceryl triheptanoate;Trienanthoin;Triheptanoic glyceride;Triheptanoin;Trioenanthoin; |
| EINECS: | 210-647-2 |
| Density: | 0.984 g/cm3 |
| Boiling Point: | 470 °C at 760 mmHg |
| Flash Point: | 195.5 °C |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 38 |
| PSA: | 78.90000 |
| LogP: | 5.89580 |
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| Conditions | Yield |
|---|---|
| With Twitchell's reagent at 100℃; | |
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Specification
The Glycerol triheptanoate is an organic compound with the formula C24H44O6. The IUPAC name of this chemical is 2,3-di(heptanoyloxy)propyl heptanoate. With the CAS registry number 620-67-7, it is also named as Trienanthoin. It is colourless liquid which is stable and incompatible with strong oxidizing agents. Besides, it is irritating to skin.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 7.73; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.73; (4)ACD/LogD (pH 7.4): 7.73; (5)ACD/BCF (pH 5.5): 443477.97; (6)ACD/BCF (pH 7.4): 443477.97; (7)ACD/KOC (pH 5.5): 383356.56; (8)ACD/KOC (pH 7.4): 383356.56; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 23; (12)Polar Surface Area: 78.9 Å2; (13)Index of Refraction: 1.456; (14)Molar Refractivity: 118.52 cm3; (15)Molar Volume: 435.5 cm3; (16)Surface Tension: 34.9 dyne/cm; (17)Enthalpy of Vaporization: 73.25 kJ/mol; (18)Vapour Pressure: 5.24E-09 mmHg at 25°C; (19)Rotatable Bond Count: 23; (20)Exact Mass: 428.313789; (21)MonoIsotopic Mass: 428.313789; (22)Topological Polar Surface Area: 78.9; (23)Heavy Atom Count: 30; (24)Complexity: 421.
Uses of Glycerol triheptanoate: It is used clinically in humans to treat inherited metabolic diseases, such as Pyruvate carboxylase deficiency and Carnitine palmitoyltransferase II deficiency. It is also used to increase the efficacy of the ketogenic diet as a treatment for epilepsy.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OCC(OC(=O)CCCCCC)COC(=O)CCCCCC)CCCCCC
2. InChI:InChI=1/C24H44O6/c1-4-7-10-13-16-22(25)28-19-21(30-24(27)18-15-12-9-6-3)20-29-23(26)17-14-11-8-5-2/h21H,4-20H2,1-3H3
3. InChIKey:PJHKBYALYHRYSK-UHFFFAOYAC
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 320mg/kg (320mg/kg) | BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED | Acta Physiologica Scandinavica. Vol. 40, Pg. 338, 1957. |