Decanoic acid, 1,2,3-propanetriyl ester supplier

Name
TRICAPRIN
EINECS 210-702-0
CAS No. 621-71-6
Article Data18
CAS DataBase
Density 0.949 g/cm³
Solubility
Melting Point 31-32 °C
Formula C₃₃H₆₂O₆
Boiling Point 578.6 °C at 760 mmHg
Molecular Weight 554.852
Flash Point 233.3 °C
Transport Information
Appearance white or white crystaline powder
Safety 26-28
Risk Codes 11-20/21/22
Molecular Structure
Hazard Symbols F,Xn
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;
PSA 78.90000
LogP 9.40670

Synthetic route

: 334-48-5
1-decanoic acid

: 56-81-5
glycerol

: 621-71-6
capric acid triglyceride

Conditions

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

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

...Expand

: 112-13-0
n-decanoyl chloride

: 56-81-5
glycerol

: 621-71-6
capric acid triglyceride

Conditions

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

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;

...Expand

: 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

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;

...Expand

: 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

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.

...Expand

: 111-11-5
methyl octanate

: 110-42-9
Methyl decanoate

: 56-81-5
glycerol

A: decanoic acid 2-decanoyloxy-3-octanoyloxypropyl ester

B: decanoic acid 2-octanoyloxy-1-octanoyloxymethylethyl ester

C: decanoic acid 2,3-bis-octanoyloxypropyl ester

D: decanoic acid 3-decanoyloxy-2-octanoyloxypropyl ester

E: 538-23-8
tricaprilin

F: 621-71-6
capric acid triglyceride

Conditions

Conditions	Yield
potassium methanolate at 60 - 200℃; for 0.916667h; Industry scale; Under nitrogen;

...Expand

: 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

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;

...Expand

: 621-71-6
capric acid triglyceride

A: 112-30-1
1-Decanol

B: 56-81-5
glycerol

Conditions

Conditions	Yield
With sodium tetrahydroborate In 1,4-dioxane; water at 70℃; for 4h;	A 93% B n/a

: 67-56-1
methanol

: 621-71-6
capric acid triglyceride

A: 110-42-9
Methyl decanoate

B: 56-81-5
glycerol

Conditions

Conditions	Yield
bis(trimethylsilyl)sulphate In dichloromethane; 1,2-dichloro-ethane for 8.5h; Heating;	A 89% B 82%

...Expand

: 621-71-6
capric acid triglyceride

: 1975-78-6
n-decanenitrile

Conditions

Conditions	Yield
With ammonia at 220℃; for 40h; Autoclave;	89%

: 621-71-6
capric acid triglyceride

: 64-17-5
ethanol

: 110-38-3
decanoic acid ethyl ester

Conditions

Conditions	Yield
With C30H42N2; potassium tert-butylate In tetrahydrofuran at 20℃; for 8h; Molecular sieve;	84%

: 621-71-6
capric acid triglyceride

: 112-30-1
1-Decanol

Conditions

Conditions	Yield
With 5 wt% Re/TiO2; hydrogen In neat (no solvent) at 230℃; under 37503.8 Torr; for 24h; Autoclave;	80%

: 538-23-8
tricaprilin

: 621-71-6
capric acid triglyceride

: 7542-45-2
3,3'-dihydroxy-β,β-carotene-4,4'-dione

A: astaxanthin octanoic acid monoester

B: di-O-octanoyl-all-trans-astaxanthin

C: astaxanthin decanoic acid monoester

D: astaxanthin decanoic acid diester

Conditions

Conditions	Yield
immobilized lipase In hexane; water at 45℃; for 72h; Product distribution / selectivity; Enzymatic reaction;	A 9.5% B 1% C 9.1% D 1%
immobilized lipase In water at 45℃; for 72h; Product distribution / selectivity; Enzymatic reaction;	A 7.2% B 1% C 6.1% D 1%
lipase OF (from Candida) In water at 45℃; for 72h; Product distribution / selectivity; Enzymatic reaction;	A 3.9% B 1% C 3% D 1%

...Expand

: 621-71-6
capric acid triglyceride

: 17863-69-3
1,2-didecanoyl glycerol

Conditions

Conditions	Yield
for 2h; Ambient temperature; phosphate buffer pH 7.00; Rhizopus oryzae lipase;

: 621-71-6
capric acid triglyceride

: 537-40-6
1,2,3-tri(cis,cis-9,12-octadecadienoyloxy)propane

: 2-decanoyl-1,3-dilinoleoylglycerol

Conditions

Conditions	Yield
With 1,3-specific lipase at 60℃; for 5h;

: 621-71-6
capric acid triglyceride

A: 3376-48-5
2-decanoyloxy-propane-1,3-diol

B: 172588-12-4
(R)-2,3-O-didecanoyl-sn-glycerol

Conditions

Conditions	Yield
With ethanol; immobilized Rhizomucor miehei lipase at 25℃; for 0.833333h;

: 621-71-6
capric acid triglyceride

: Decanoic acid 1-decanoyloxymethyl-2-(2-fluoro-2-naphthalen-2-yl-acetoxy)-ethyl ester

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 2 h / Ambient temperature; phosphate buffer pH 7.00; Rhizopus oryzae lipase 2: dicyclohexylcarbodiimide, 4-dimethylpyridine / CH2Cl2 / Ambient temperature View Scheme

: 621-71-6
capric acid triglyceride

: Decanoic acid 1-decanoyloxymethyl-2-(2-fluoro-2-naphthalen-1-yl-acetoxy)-ethyl ester

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 2 h / Ambient temperature; phosphate buffer pH 7.00; Rhizopus oryzae lipase 2: dicyclohexylcarbodiimide, 4-dimethylpyridine / CH2Cl2 / Ambient temperature View Scheme

: 621-71-6
capric acid triglyceride

: Decanoic acid 1-decanoyloxymethyl-2-(2-fluoro-2-naphthalen-1-yl-propionyloxy)-ethyl ester

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 2 h / Ambient temperature; phosphate buffer pH 7.00; Rhizopus oryzae lipase 2: dicyclohexylcarbodiimide, 4-dimethylpyridine / CH2Cl2 / Ambient temperature View Scheme

: 621-71-6
capric acid triglyceride

: 112-12-9
methyl nonyl ketone

Conditions

Conditions	Yield
With acetic acid at 400℃;

: 621-71-6
capric acid triglyceride

: 3376-48-5
2-decanoyloxy-propane-1,3-diol

Conditions

Conditions	Yield
With pancreatin lipase In aq. buffer at 37℃; for 3h; pH=6.5; Enzymatic reaction;

: 621-71-6
capric acid triglyceride

: 28028-62-8, 74257-26-4, 4046-02-0
ethyl ferulate

A: 1135-24-6
3-(4-hydroxy-3-methoxyphenyl)acrylic acid

B: C33H42O10

C: C33H52O8

D: C23H34O7

E: C23H34O7

F: 1-O-feruloyl glycerol

Conditions

Conditions	Yield
With Novozym 435 at 60℃; for 504h; Inert atmosphere; Enzymatic reaction;	A n/a B 14.35 %Chromat. C 44.4 %Chromat. D 1.36 %Chromat. E 5.98 %Chromat. F n/a

...Expand

: 621-71-6
capric acid triglyceride

: 2319-29-1
decanamide

Conditions

Conditions	Yield
With ammonia at 180℃; for 5h; Autoclave;	86 %Chromat.

: 621-71-6
capric acid triglyceride

A: 2016-57-1
1-aminodecane

B: 1120-49-6
didecylamine

Conditions

Conditions	Yield
With ammonium hydroxide; hydrogen at 220℃; under 41254.1 Torr; for 36h; Autoclave;	A 51 %Chromat. B 30 %Chromat.

Decanoic acid, 1,2,3-propanetriyl ester 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 CH₂Cl_2,1,2-dichloro-ethane.

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

Product Name

TRICAPRIN

Synthetic route

Decanoic acid, 1,2,3-propanetriyl ester Specification

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