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| CAS No.: | 28553-12-0 |
|---|---|
| Name: | Diisononyl phthalate |
| Molecular Structure: | |
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| Formula: | C26H42O4 |
| Molecular Weight: | 418.68 |
| Synonyms: | 1,2-Benzenedicarboxylicacid, diisononyl ester (9CI);Phthalic acid, diisononyl ester (7CI,8CI);Isononyl alcohol, phthalate (2:1) (8CI);Baylectrol 4200;DINP;Diacizer DINP;ENJ 2065;JAY-DINP;Jayflex DINP;Monocizer DINP;Palatinol DINP;Palatinol N;SansocizerDINP;Vestinol NN;Witamol 150; |
| EINECS: | 249-079-5 |
| Density: | 0.973 g/cm3 |
| Melting Point: | -48ºC |
| Boiling Point: | 405.7 °C at 760 mmHg |
| Flash Point: | 216.3 °C |
| Solubility: | water: <0.1 g/100 mL at 21 °C |
| Appearance: | Oily colorless liquid with a slight ester odor |
| PSA: | 52.60000 |
| LogP: | 7.21320 |
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Specification
The IUPAC name of Phthalic acid, diisononyl ester is bis(7-methyloctyl) benzene-1,2-dicarboxylate. With the CAS registry number 28553-12-0, it is also named as Isononyl alcohol, phthalate (2:1). The product's categories are Functional Materials; Phthalates (Plasticizer); Plasticizer. It is oily colorless liquid with a slight ester odor which is insoluble in water. And it is also combustible and can react exothermically with acids to generate isononyl alcohol and phthalic acid. When heated to decomposition it emits acrid smoke and irritating vapors. Additionally, this chemical should be sealed in the container and stored in the ventilate, cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 9.77; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.77; (4)ACD/LogD (pH 7.4): 9.77; (5)#H bond acceptors: 4; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 18; (8)Index of Refraction: 1.487; (9)Molar Refractivity: 123.84 cm3; (10)Molar Volume: 430 cm3; (11)Polarizability: 49.09×10-24 cm3; (12)Surface Tension: 35.2 dyne/cm; (13)Flash Point: 216.3 °C; (14)Enthalpy of Vaporization: 65.73 kJ/mol; (15)Boiling Point: 405.7 °C at 760 mmHg; (16)Rotatable Bond Count: 18; (17)Exact Mass: 418.30831; (18)MonoIsotopic Mass: 418.30831; (19)Topological Polar Surface Area: 52.6; (20)Heavy Atom Count: 30; (21)Complexity: 416; (22)Vapour Pressure: 8.61E-07 mmHg at 25°C.
Uses of Phthalic acid, diisononyl ester: It is general type main plasticizer with excellent performance. And it has good compatibility with PVC. The volatile, migration and non-toxic are better than DOP. So this chemical is widely used in the toy film, wire and cable.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OCCCCCCC(C)C)c1ccccc1C(=O)OCCCCCCC(C)C
2. InChI:InChI=1/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3