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555-45-3

Basic Information
CAS No.: 555-45-3
Name: TRIMYRISTIN
Article Data: 19
Molecular Structure:
Molecular Structure of 555-45-3 (TRIMYRISTIN)
Formula: C45H86O6
Molecular Weight: 723.174
Synonyms: Myristin,tri- (8CI);Tetradecanoic acid, 1,2,3-propanetriyl ester (9CI);Dynasan 114;Glycerin trimyristate;Glycerol trimyristate;Glyceryl trimyristate;Glyceryltritetradecanoate;Myristic acid triglyceride;Myristic triglyceride;NSC 4062;Triglyceride MMM;Trimyristin;Trimyristoylglycerol;Tritetradecanoin;VP 114;
EINECS: 209-099-7
Density: 0.924 g/cm3
Melting Point: 56-57 °C(lit.)
Boiling Point: 703.5 °C at 760 mmHg
Flash Point: 270.9 °C
Solubility: Insoluble in water. Soluble in chloroform, ether, ethanol or dichloromethane
Appearance: white to light beige crystalline powder
Safety: 24/25
PSA: 78.90000
LogP: 14.08790
Synthetic route
544-63-8

n-tetradecanoic acid

56-81-5

glycerol

555-45-3

tritetradecanoylglycerol

Conditions
ConditionsYield
Stage #1: n-tetradecanoic acid; glycerol With sulfuric acid at 119.84℃; for 3h;
Stage #2: In chloroform at 69.84℃; for 0.5h;
54%
With phosphate buffer; lipase from Humicola lanuginosa No. 3 In water at 45℃; for 18h;48.9%
Erhitzen im luftverduennten Raum unter Durchleiten eines trocknen Luftstromes;
96-18-4

1,2,3-trichloropropane

13429-27-1

potassium myristate

555-45-3

tritetradecanoylglycerol

Conditions
ConditionsYield
at 160℃;
56-81-5

glycerol

112-64-1

tetradecanoyl chloride

555-45-3

tritetradecanoylglycerol

Conditions
ConditionsYield
With pyridine
544-63-8

n-tetradecanoic acid

56-81-5

glycerol

A

555-45-3

tritetradecanoylglycerol

B

monomyristin and dimyristin

monomyristin and dimyristin

Conditions
ConditionsYield
at 250℃;
555-45-3

tritetradecanoylglycerol

124-10-7

methyl myristoate

Conditions
ConditionsYield
With C16H25N3O2S In methanol at 23℃; for 24h;99%
555-45-3

tritetradecanoylglycerol

11-(hexadecylthio)undecan-1-ol

11-(hexadecylthio)undecyl tetradecanoate

Conditions
ConditionsYield
With C18H32N4O6S2(2+)*2Cl(1-) In neat (no solvent) at 110℃; for 6h; Green chemistry;93%
555-45-3

tritetradecanoylglycerol

629-63-0

myristonitrile

Conditions
ConditionsYield
With ammonia at 220℃; for 40h; Autoclave;91%
555-45-3

tritetradecanoylglycerol

112-72-1

1-Tetradecanol

Conditions
ConditionsYield
With 5 wt% Re/TiO2; hydrogen In neat (no solvent) at 230℃; under 37503.8 Torr; for 24h; Autoclave;86%
555-45-3

tritetradecanoylglycerol

3443-83-2

glycerin monomyristate

Conditions
ConditionsYield
With Thermomyces lanuginosa lipase In ethanol at 34.84℃; for 24h;18%
With ethanol; immobilized Rhizomucor miehei lipase at 25℃; for 9h;
555-45-3

tritetradecanoylglycerol

A

544-63-8

n-tetradecanoic acid

B

monomyristin

monomyristin

C

dimyristin

dimyristin

Conditions
ConditionsYield
at 200℃;
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Specification

The Tetradecanoic acid,1,1',1''-(1,2,3-propanetriyl) ester, with the CAS registry number 555-45-3 and EINECS registry number 209-099-7, has the systematic name of propane-1,2,3-triyl tritetradecanoate. It is a kinf of white to light beige crystalline powder, and the molecular formula of the chemical is C45H86O6.

The characteristics of Tetradecanoic acid,1,1',1''-(1,2,3-propanetriyl) ester are as followings: (1)ACD/LogP: 18.89; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 18.89; (4)ACD/LogD (pH 7.4): 18.89; (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: 44; (12)Polar Surface Area: 78.9 Å2; (13)Index of Refraction: 1.463; (14)Molar Refractivity: 215.81 cm3; (15)Molar Volume: 782.1 cm3; (16)Polarizability: 85.55×10-24cm3; (17)Surface Tension: 34.3 dyne/cm; (18)Density: 0.924 g/cm3; (19)Flash Point: 270.9 °C; (20)Enthalpy of Vaporization: 102.94 kJ/mol; (21)Boiling Point: 703.5 °C at 760 mmHg; (22)Vapour Pressure: 1.23E-19 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCC
(2)InChI: InChI=1/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3
(3)InChIKey: DUXYWXYOBMKGIN-UHFFFAOYAC