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| CAS No.: | 621-71-6 |
|---|---|
| Name: | TRICAPRIN |
| Molecular Structure: | |
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|
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| Formula: | C33H62O6 |
| Molecular Weight: | 554.852 |
| Synonyms: | Caprin,tri- (4CI);Decanoic acid, 1,2,3-propanetriyl ester (9CI);Decanoin, tri-(6CI,7CI,8CI);Actor M 2;Capric acid triglyceride;Capric triglyceride;Captex1000;Decanoic acid triglyceride;Dynasan 110;Glycerin tricaprate;Glycerintridecanoate;Glycerol tricaprate;Glycerol tricaprin;Glycerol tridecanoate;Glyceryl tricaprate;NSC 147475;Panacet 1000;Tri(decanoyl)glycerol;Tricapricglyceride;Tricaprin;Tridecanoin;Triglyceride DDD; |
| EINECS: | 210-702-0 |
| Density: | 0.949 g/cm3 |
| Melting Point: | 31-32 °C |
| Boiling Point: | 578.6 °C at 760 mmHg |
| Flash Point: | 233.3 °C |
| Appearance: | white or white crystaline powder |
| Hazard Symbols: |
 F, Xn
|
| Risk Codes: | 11-20/21/22 |
| Safety: | 26-28 |
| PSA: | 78.90000 |
| LogP: | 9.40670 |
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| Conditions | Yield |
|---|---|
| With tungsten(VI) oxide at 175℃; under 1 Torr; for 22h; Reagent/catalyst; | 93% |
| With Twitchell's reagent at 100℃; analog dem Tricaprylin; | |
| im Vakuum unter Durchleiten eines trocknen Luftstroms; | |
| With dmap; dicyclohexyl-carbodiimide 1.) CH2Cl2, 2.) CH2Cl2; Multistep reaction; | |
| at 240℃; under 150.015 - 760.014 Torr; for 3h; Temperature; Inert atmosphere; | 412 g |
- 112-13-0
n-decanoyl chloride
- 56-81-5
glycerol
A
- 621-71-6
capric acid triglyceride
B
- 628-13-7
pyridine hydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: n-decanoyl chloride; glycerol With pyridine In dichloromethane at 20 - 35℃; for 0.0833333 - 0.25h; Stage #2: With dmap at 20℃; | A 86% B n/a |
| Conditions | Yield |
|---|---|
| With pyridine; chloroform |
- 334-48-5
1-decanoic acid
- 56-81-5
glycerol
A
- 621-71-6
capric acid triglyceride
B
- 2277-23-8
3-decanoyloxy-propane-1,2-diol
C
- 17598-93-5
1, 3-dicaprin
| Conditions | Yield |
|---|---|
| In 2,2,4-trimethylpentane at 25℃; for 10h; Product distribution; liophilized lipase F-AP15 from Rhizopus javanicus, phosphate buffer pH=10; other lipases from various microbial origins, other temperature, solvents and var. pH; | |
| With Lipozyme RM IM In n-heptane at 60℃; for 6h; Solvent; Time; Enzymatic reaction; |
- 110-38-3
decanoic acid ethyl ester
- 56-81-5
glycerol
A
- 621-71-6
capric acid triglyceride
B
- 2277-23-8
3-decanoyloxy-propane-1,2-diol
C
- 3376-48-5
2-decanoyloxy-propane-1,3-diol
D
- 17863-69-3
1,2-didecanoyl glycerol
E
- 17598-93-5
1, 3-dicaprin
| Conditions | Yield |
|---|---|
| With triacylglycerol acyl hydrolase on EP100 (porous polypropylene) at 40℃; Product distribution; other donors; effect of water content; var. temp.; different molar ratios; |
- 334-48-5
1-decanoic acid
- 56-81-5
glycerol
A
- 621-71-6
capric acid triglyceride
B
- 2277-23-8
3-decanoyloxy-propane-1,2-diol
C
- 17863-69-3
1,2-didecanoyl glycerol
D
- 17598-93-5
1, 3-dicaprin
| Conditions | Yield |
|---|---|
| With lipozyme at 35℃; under 3 Torr; for 12h; Esterification; | A 6.62 % Chromat. B 6.15 % Chromat. C 0.83 % Chromat. D 84.37 % Chromat. |
- 111-11-5
methyl octanate
- 110-42-9
Methyl decanoate
- 56-81-5
glycerol
E
- 538-23-8
tricaprilin
F
- 621-71-6
capric acid triglyceride
| Conditions | Yield |
|---|---|
| potassium methanolate at 60 - 200℃; for 0.916667h; Industry scale; Under nitrogen; |
- 334-48-5
1-decanoic acid
- 56-81-5
glycerol
A
- 60514-49-0
(S)-1,2-O-didecanoyl-sn-glycerol
B
- 621-71-6
capric acid triglyceride
C
- 2277-23-8
3-decanoyloxy-propane-1,2-diol
D
- 17598-93-5
1, 3-dicaprin
E
- 172588-12-4
(R)-2,3-O-didecanoyl-sn-glycerol
| Conditions | Yield |
|---|---|
| With Rhizomucor miehei 1,3-specific lipase immobilized by adsorption on anion exchange phenolic resin Duolite A-568; silica gel In n-heptane at 50℃; for 6h; Concentration; Temperature; Enzymatic reaction; |
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate In 1,4-dioxane; water at 70℃; for 4h; | A 93% B n/a |
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Specification
This chemical is called Decanoic acid, 1,2,3-propanetriyl ester, and its CAS registry number is 621-71-6. With the molecular formula of C33H62O6, its molecular weight is 554.85. The of this chemical is 621-71-6.
Other characteristics of the Decanoic acid, 1,2,3-propanetriyl ester can be summarised as followings: (1)ACD/LogP: 12.52; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 12.51; (4)ACD/LogD (pH 7.4): 12.51; (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: 32; (12)Polar Surface Area: 78.9 Å2; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 160.21 cm3; (15)Molar Volume: 584 cm3; (16)Polarizability: 63.51×10-24cm3; (17)Surface Tension: 34.6 dyne/cm; (18)Density: 0.949 g/cm3; (19)Flash Point: 233.3 °C; (20)Enthalpy of Vaporization: 86.59 kJ/mol; (21)Boiling Point: 578.6 °C at 760 mmHg; (22)Vapour Pressure: 2.2E-13 mmHg at 25°C.
Uses of this chemical: The Decanoic acid, 1,2,3-propanetriyl ester could react with methanol, and obtain the decanoic acid methyl ester. This reaction needs the catalyst of bis(trimethylsilyl)sulfate (3), and the solvent of CH2Cl2, 1,2-dichloro-ethane.
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When you are using this chemical, please be cautious about it as the following: This chemical is harmful to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. For it's flammable, keep it away from the sources of ignition.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC
2.InChI: InChI=1/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3
3.InChIKey: LADGBHLMCUINGV-UHFFFAOYAO
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | > 10gm/kg (10000mg/kg) | Acta Physiologica Scandinavica. Vol. 40, Pg. 338, 1957. Link to PubMed |