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Hexanoic acid,2-ethyl-, 1,1',1''-(1,2,3-propanetriyl) ester (7360-38-5)

Identification
Name:Hexanoic acid,2-ethyl-, 1,1',1''-(1,2,3-propanetriyl) ester
Synonyms:Hexanoicacid, 2-ethyl-, 1,2,3-propanetriyl ester (9CI);Hexanoic acid, 2-ethyl-,triester with glycerol (7CI,8CI);Glycerol, tris(2-ethylhexanoate) (8CI);2-Ethylcaproic acid triglyceride;2-Ethylhexanoic acid triglyceride;2-Ethylhexyl triglyceride;Estol 3609;Exceparl TGO;Glycerintri(2-ethylhexanoate);Glycerin tris(2-ethylhexanoate);Glyceryl tri(2-ethylhexanoate);Glyceryl tris(2-ethylhexanoate);Hexalan;Hexalan (triglyceride);IOTG;MyritolGTEH;Nikkol Trifat S 308;Nomcort TIO;Panacet 800B;RA-G 308;TIO;Triethylhexanoin;Trifat S 308;Tris(2-ethylhexyl) glyceride;
CAS:7360-38-5
EINECS: 230-896-0
Molecular Formula: C27H50O6
Molecular Weight: 470.68
InChI: InChI=1/C27H50O6/c1-7-13-16-21(10-4)25(28)31-19-24(33-27(30)23(12-6)18-15-9-3)20-32-26(29)22(11-5)17-14-8-2/h21-24H,7-20H2,1-6H3
Molecular Structure: (C27H50O6) Hexanoicacid, 2-ethyl-, 1,2,3-propanetriyl ester (9CI);Hexanoic acid, 2-ethyl-,triester with glycero...
Properties
Density:0.968
Refractive index:1.456
Specification:

The Glyceryl tri(2-ethylhexanoate) is an organic compound with the formula C27H50O6. The IUPAC name of this chemical is 2,3-bis(2-ethylhexanoyloxy)propyl 2-ethylhexanoate. With the CAS registry number 7360-38-5, it is also named as Octanoic acid, 1,2,3-propanetriol ester. The product's classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]. Besides, it is used for cosmetics production, which should be stored in a cool, dry place.

Physical properties about Glyceryl tri(2-ethylhexanoate) are: (1)ACD/LogP: 8.78; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.77; (4)ACD/LogD (pH 7.4): 8.77; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1414322.5; (8)ACD/KOC (pH 7.4): 1414322.5; (9)#H bond acceptors: 6; (10)#Freely Rotating Bonds: 23; (11)Polar Surface Area: 78.9 Å2; (12)Index of Refraction: 1.456; (13)Molar Refractivity: 132.29 cm3; (14)Molar Volume: 486.1 cm3; (15)Polarizability: 52.44×10-24cm3; (16)Surface Tension: 33.5 dyne/cm; (17)Density: 0.968 g/cm3; (18)Flash Point: 204.8 °C; (19)Enthalpy of Vaporization: 76.62 kJ/mol; (20)Boiling Point: 498.1 °C at 760 mmHg; (21)Vapour Pressure: 4.67E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC(OC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC)C(CC)CCCC
(2)InChI: InChI=1/C27H50O6/c1-7-13-16-21(10-4)25(28)31-19-24(33-27(30)23(12-6)18-15-9-3)20-32-26(29)22(11-5)17-14-8-2/h21-24H,7-20H2,1-6H3
(3)InChIKey: DGSZGZSCHSQXFV-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C27H50O6/c1-7-13-16-21(10-4)25(28)31-19-24(33-27(30)23(12-6)18-15-9-3)20-32-26(29)22(11-5)17-14-8-2/h21-24H,7-20H2,1-6H3
(5)Std. InChIKey: DGSZGZSCHSQXFV-UHFFFAOYSA-N

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