Name
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EINECS
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209-099-7
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CAS No.
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555-45-3
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Density
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0.924 g/cm3
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PSA
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78.90000
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LogP
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14.08790
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Solubility
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Insoluble in water. Soluble in chloroform, ether, ethanol or dichloromethane
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Melting Point
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56-57 °C(lit.)
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Formula
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C45H86O6
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Boiling Point
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703.5 °C at 760 mmHg
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Molecular Weight
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723.174
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Flash Point
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270.9 °C
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Transport Information
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N/A
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Appearance
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white to light beige crystalline powder
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Safety
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24/25
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Risk Codes
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N/A
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Molecular Structure
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Hazard Symbols
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N/A
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Synonyms
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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;
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Article Data |
19
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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