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Hexadecanoic acid,1,1',1''-(1,2,3-propanetriyl) ester

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Name

Hexadecanoic acid,1,1',1''-(1,2,3-propanetriyl) ester

EINECS 209-098-1
CAS No. 555-44-2 Density 0.916 g/cm3
PSA 78.90000 LogP 16.42850
Solubility N/A Melting Point 66-68 °C
Formula C51H98O6 Boiling Point 759.8 °C at 760 mmHg
Molecular Weight 807.336 Flash Point 286.1 °C
Transport Information N/A Appearance white powder
Safety 22-24/25 Risk Codes 20/22
Molecular Structure Molecular Structure of 555-44-2 (TRIPALMITIN) Hazard Symbols HarmfulXn
Synonyms

Palmitin, tri- (8CI);Barolub LCD;Hexadecanoicacid, 1,2,3-propanetriyl ester (9CI);Dynasan 116;Dynosan 114;Glycerin tripalmitate;Glycerol tripalmitate;Glyceryl trihexadecanoate;Glyceryl tripalmitate;Palmitic acid triglyceride;Palmitic triglyceride;Spezialfett 116;Triglyceride PPP;Triglycerylpalmitate;Tripalmitate;Tripalmitin;Tripalmitoylglycerol;

Article Data 36

Hexadecanoic acid,1,1',1''-(1,2,3-propanetriyl) ester Synthetic route

57-10-3

1-hexadecylcarboxylic acid

56-81-5

glycerol

555-44-2

glyceroltripalmitate

Conditions
ConditionsYield
With toluene-4-sulfonic acid at 115℃; for 5h;85%
With toluene-4-sulfonic acid at 115℃;61%
Stage #1: 1-hexadecylcarboxylic acid; glycerol With sulfuric acid at 119.84℃; for 3h;
Stage #2: In chloroform at 69.84℃; for 0.5h;
53%
57-10-3

1-hexadecylcarboxylic acid

56-81-5

glycerol

A

34607-52-8

1,2-dipalmitoylglycerol bromohydrid

B

555-44-2

glyceroltripalmitate

Conditions
ConditionsYield
With bromine; sodium hydrogencarbonate; triphenylphosphine In dichloromethane for 0.5h;A n/a
B 65.2%
96-11-7

1,2,3-tribromopropane

408-35-5

sodium palmitate

555-44-2

glyceroltripalmitate

96-11-7

1,2,3-tribromopropane

3508-01-8

silver palmitate

555-44-2

glyceroltripalmitate

Conditions
ConditionsYield
With xylene
56-81-5

glycerol

112-67-4

n-hexadecanoyl chloride

555-44-2

glyceroltripalmitate

Conditions
ConditionsYield
With pyridine; chloroform
With quinoline; chloroform
2190-25-2

2-Oleodipalmitin

555-44-2

glyceroltripalmitate

Conditions
ConditionsYield
With water In hexane at 30℃; for 48h; Mechanism; Candida rugosa lipase; other lipases; var. time;
57-10-3

1-hexadecylcarboxylic acid

α.α'-dipalmityne

α.α'-dipalmityne

555-44-2

glyceroltripalmitate

Conditions
ConditionsYield
at 200 - 220℃; unter stark vermindertem Druck im trocknen Luftstrom;
57-10-3

1-hexadecylcarboxylic acid

monopalmityne

monopalmityne

555-44-2

glyceroltripalmitate

Conditions
ConditionsYield
at 250℃;
628-97-7

hexadecanoic acid ethyl ester

56-81-5

glycerol

555-44-2

glyceroltripalmitate

Conditions
ConditionsYield
With Novozym 435 at 60℃; under 40 Torr; for 36h;
57-10-3

1-hexadecylcarboxylic acid

56-81-5

glycerol

A

305847-08-9

rac-1-monopalmitoylglycerol

B

1042289-75-7

rac-1,2-dipalmitoylglycerol

C

502-52-3

hexadecanoic acid, 2-hydroxy-1,3-propanediyl ester

D

555-44-2

glyceroltripalmitate

Conditions
ConditionsYield
With lipozyme RM IM at 60℃; Enzymatic reaction; neat (no solvent); regioselective reaction;

Hexadecanoic acid,1,1',1''-(1,2,3-propanetriyl) ester Specification

The Hexadecanoic acid,1,1',1''-(1,2,3-propanetriyl) ester, with the CAS registry number 555-44-2, is also known as Tripalmitin. Its EINECS number is 209-098-1. It belongs to the product categories of Fatty Acid Derivatives & Lipids; Glycerols. This chemical's molecular formula is C51H98O6 and molecular weight is 807.32. What's more, its systematic name is Propane-1,2,3-triyl trihexadecanoate. Its classification code is Drug / Therapeutic Agent. It is stable at common pressure and temperature. The product should be stored in cool, ventilated and dry places at the temperature of -20 °C. It should be protected from oxidizers. 

Physical properties of Hexadecanoic acid,1,1',1''-(1,2,3-propanetriyl) ester are: (1)ACD/LogP: 22.08; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 22.08; (4)ACD/LogD (pH 7.4): 22.08; (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: 50; (12)Polar Surface Area: 78.9 Å2; (13)Index of Refraction: 1.464; (14)Molar Refractivity: 243.6 cm3; (15)Molar Volume: 881.2 cm3; (16)Polarizability: 96.57×10-24 cm3; (17)Surface Tension: 34.3 dyne/cm; (18)Density: 0.916 g/cm3; (19)Flash Point: 286.1 °C; (20)Enthalpy of Vaporization: 110.68 kJ/mol; (21)Boiling Point: 759.8 °C at 760 mmHg; (22)Vapour Pressure: 5.52E-23 mmHg at 25°C.

Preparation: this chemical can be prepared by hexadecanoic acid; propane-1,2,3-triol at the temperature of 50 °C. This reaction will need reagent 0.2 M phosphate buffer (pH=7.0) and solvent H2O with the reaction time of 18 hours. This reaction will also need catalyst lipase from Humicola lanuginosa No.3. The yield is about 45%.

Hexadecanoic acid,1,1',1''-(1,2,3-propanetriyl) ester can be prepared by hexadecanoic acid; propane-1,2,3-triol at the temperature of 50 °C

Hexadecanoic acid,1,1',1''-(1,2,3-propanetriyl) ester can be prepared by hexadecanoic acid; propane-1,2,3-triol at the temperature of 50 °C

Uses of Hexadecanoic acid,1,1',1''-(1,2,3-propanetriyl) ester: it can be used to produce N-(2-hydroxy-ethyl)-palmitamide at the temperature of 50-60 °C. It will need reagent 2-amino-ethanol with the reaction time of 8 hours. The yield is about 95.4%.

 

 

Hexadecanoic acid,1,1',1''-(1,2,3-propanetriyl) ester can be used to produce N-(2-hydroxy-ethyl)-palmitamide at the temperature of 50-60 °C 

When you are using this chemical, please be cautious about it as the following:
It is Harmful if you inhalate or swallow it. Besides, you should avoid it contacting with your skin and eyes and not breathe dust.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
(2)InChI: InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3
(3)InChIKey: PVNIQBQSYATKKL-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intraperitoneal > 500mg/kg (500mg/kg)   "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 4, Pg. 380, 1952.

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