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Trihexyl O-acetylcitrate

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Name

Trihexyl O-acetylcitrate

EINECS
CAS No. 24817-92-3 Density 1.032 g/cm3
Solubility Melting Point
Formula C26H46O8 Boiling Point 497.688 °C at 760 mmHg
Molecular Weight 486.64 Flash Point 205.173 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 24817-92-3 (1,2,3-Propanetricarboxylicacid, 2-(acetyloxy)-, 1,2,3-trihexyl ester) Hazard Symbols
Synonyms

1,2,3-Propanetricarboxylicacid, 2-(acetyloxy)-, trihexyl ester (9CI);Citric acid, trihexyl ester,acetate (8CI);Acetyl tri-n-hexyl citrate;Citroflex A 6;Trihexyl acetylcitrate;

 

Trihexyl O-acetylcitrate Specification

The IUPAC name of Trihexyl O-acetylcitrate is Trihexyl 2-acetyloxypropane-1,2,3-tricarboxylate. With the CAS registry number 24817-92-3, it is also named as Acetyl tri-n-hexyl citrate. The product's categories are C12 to C63; Carbonyl Compounds; Esters. Besides, it is liquid, which should be stored in closed, cool, ventilated and dry place. And the container should be placed upright to prevent leakage. In addition, its molecular formula is C26H46O8 and molecular weight is 486.64. This product is non-toxic plasticizer which is widely used in non-toxic PVC granulation, medical products, soft toys, ink painting and so on.

The other characteristics of Trihexyl O-acetylcitrate can be summarized as: (1)ACD/LogP: 10.11; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.11; (4)ACD/LogD (pH 7.4): 10.11; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 7506768; (8)ACD/KOC (pH 7.4): 7506768; (9)H bond acceptors: 8; (10)H bond donors: 0; (11)Freely Rotating Bonds: 25; (12)Polar Surface Area: 105.2 Å2; (13)Index of Refraction: 1.461; (14)Molar Refractivity: 129.56 cm3; (15)Molar Volume: 471.6 cm3; (16)Polarizability: 51.36×10-24cm3; (17)Surface Tension: 36.6 dyne/cm; (18)Density: 1.031 g/cm3; (19)Flash Point: 205.2 °C; (20)Enthalpy of Vaporization: 76.57 kJ/mol; (21)Boiling Point: 497.7 °C at 760 mmHg; (22)Vapour Pressure: 4.84E-10 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(OCCCCCC)CC(OC(=O)C)(C(=O)OCCCCCC)CC(=O)OCCCCCC
(2)InChI:InChI=1/C26H46O8/c1-5-8-11-14-17-31-23(28)20-26(34-22(4)27,25(30)33-19-16-13-10-7-3)21-24(29)32-18-15-12-9-6-2/h5-21H2,1-4H3
(3)InChIKey:TUUQISRYLMFKOG-UHFFFAOYAR
(4)Std. InChI:InChI=1S/C26H46O8/c1-5-8-11-14-17-31-23(28)20-26(34-22(4)27,25(30)33-19-16-13-10-7-3)21-24(29)32-18-15-12-9-6-2/h5-21H2,1-4H3
(5)Std. InChIKey:TUUQISRYLMFKOG-UHFFFAOYSA-N

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