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| CAS No.: | 84-76-4 |
|---|---|
| Name: | Dinonyl phthalate |
| Molecular Structure: | |
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| Formula: | C26H42O4 |
| Molecular Weight: | 418.617 |
| Synonyms: | 1,2-Benzenedicarboxylicacid, dinonyl ester (9CI);Phthalic acid, dinonyl ester (6CI,8CI);Bisoflex 91;Bisoflex DNP;Di-n-nonyl phthalate;Dinonyl 1,2-benzenedicarboxylate;Dinonylo-phthalate;Dinonyl phthalate;Unimoll DN; |
| EINECS: | 201-560-0 |
| Density: | 0.97 g/cm3 |
| Melting Point: | 162 - 163oC |
| Boiling Point: | 435.5 °C at 760 mmHg |
| Flash Point: | 233.1 °C |
| Solubility: | <1 g/L (20 ºC) in water |
| Appearance: | clear yellow-brown oily liquid |
| Safety: | 24/25 |
| PSA: | 52.60000 |
| LogP: | 7.50140 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The IUPAC name of DI-n-Nonyl phthalate is dinonyl benzene-1,2-dicarboxylate. With the CAS registry number 84-76-4, it is also named as 1,2-Benzenedicarboxylic acid, dinonyl ester; Bisoflex DNP. The product's categories are functional materials; phthalates (plasticizer); plasticizer; gas chromatography; packed GC; stationary phases. It is clear yellow-brown oily liquid which is used as plasticizer for PVC. In addition, DI-n-Nonyl phthalate is flammable by fire, heat and oxidants. And it can be hydrolyzed by strong mineral acids and strong alkalis. It is also moderately toxic by ingestion. This chemical must be stored in a tightly closed container which is placed in a cool, dry, well-ventilated area away from incompatible substances.
The DI-n-Nonyl phthalate is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 10.14; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.14; (4)ACD/LogD (pH 7.4): 10.14; (5)#H bond acceptors: 4; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 20; (8)Index of Refraction: 1.489; (9)Molar Refractivity: 123.92 cm3; (10)Molar Volume: 429.3 cm3; (11)Polarizability: 49.12×10-24 cm3; (12)Surface Tension: 36.2 dyne/cm; (13)Enthalpy of Vaporization: 69.18 kJ/mol; (14)Vapour Pressure: 8.72E-08 mmHg at 25°C; (15)Rotatable Bond Count: 20; (16)Exact Mass: 418.30831; (17)MonoIsotopic Mass: 418.30831; (18)Topological Polar Surface Area: 52.6; (19)Heavy Atom Count: 30; (20)Complexity: 395.
People can use the following data to convert to the molecule structure.
1. SMILES: O=C(OCCCCCCCCC)c1ccccc1C(=O)OCCCCCCCCC;
2. InChI: InChI=1/C26H42O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3.
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | oral | 21500mg/kg (21500mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: WITHDRAWAL | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 24(3), Pg. 25, 1980. |
| mouse | LD50 | oral | 21500mg/kg (21500mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: WITHDRAWAL | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 24(3), Pg. 25, 1980. |
| mouse | LD50 | unreported | 21500mg/kg (21500mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(7), Pg. 52, 1988. | |
| rat | LD50 | unreported | 18gm/kg (18000mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(7), Pg. 52, 1988. |