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| CAS No.: | 8069-76-9 |
|---|---|
| Name: | Dinocton-O |
| Molecular Structure: | |
|
|
|
| Formula: | C16H22N2O7 |
| Molecular Weight: | 354.40 |
| Synonyms: | Dinocton-O;mixture of: 4,6-dinitro-2-(3-octyl)phenyl methyl carbonate and 4,6-dinitro-2-(4-octyl)phenyl methyl carbonate dinocton-6 |
| Density: | 1.2045 (rough estimate) |
| Boiling Point: | 450.3°C at 760 mmHg |
| Flash Point: | 168.1°C |
| Hazard Symbols: |
 
|
| Risk Codes: | 22-50/53 |
| Safety: | Moderately toxic by ingestion and skin contact. When heated to decomposition it emits toxic fumes of NOx. |
| PSA: | 254.34000 |
| LogP: | 11.53700 |
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Chemistry
Molecule structure of Dinocton-O (CAS NO.8069-76-9) :
IUPAC Name: (2,4-dinitro-6-octan-3-ylphenyl) methyl carbonate;(2,4-dinitro-6-octan-4-ylphenyl) methyl carbonate
Molecular Weight: 708.71016 g/mol
Molecular Formula: C32H44N4O14
Boiling Point: 450.3 °C at 760 mmHg
Flash Point: 168.1 °C
Enthalpy of Vaporization: 70.91 kJ/mol
Vapour Pressure: 2.67E-08 mmHg at 25 °C
H-Bond Acceptor: 14
Rotatable Bond Count: 18
Exact Mass: 708.285402
MonoIsotopic Mass: 708.285402
Topological Polar Surface Area: 244
Heavy Atom Count: 50
Complexity: 921
Canonical SMILES: CCCCCC(CC)C1=CC(=CC(=C1OC(=O)OC)[N+](=O)[O-])[N+](=O)[O-].CCCCC(CCC)C1=
CC(=CC(=C1OC(=O)OC)[N+](=O)[O-])[N+](=O)[O-]
InChI: InChI=1S/2C16H22N2O7/c1-4-6-7-8-11(5-2)13-9-12(17(20)21)10-14(18(22)23)15(13)25-16(19)24-3;1-4-6-8-11(7-5-2)13-9-12(17(20)21)10-14(18(22)23)15(13)25-16(19)24-3/h2*9-11H,4-8H2,1-3H3
InChIKey: BTYIGYHTCNTYTP-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | orl-rat LD50:1250 mg/kg | 28ZEAL Pesticide Index. 5 (1976),82. | ||
| 2. | skn-rat LD50:3000 mg/kg | 31ZOAD Pesticide Manual. 1 (1968),176. |
Safety Profile
Moderately toxic by ingestion and skin contact. When heated to decomposition it emits toxic fumes of NOx.
Hazard Codes: 
Xn, 
N
Risk Statements: 22-50/53
R22: Harmful if swallowed.
R50/53: Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements: 60-61
S60: This material and its container must be disposed of as hazardous waste.
S61: Avoid release to the environment. Refer to special instructions / safety data sheets.
Specification
Dinocton-O (CAS NO.8069-76-9) is also called Caswell No. 561B ; Dinocton-O [ISO] ; EPA Pesticide Chemical Code 561400 ; MC 1945 ; Carbonic acid, 2,4-dinitro-6-(1-propylpentyl)phenyl methyl ester, mixt. with 2-(1-ethylhexyl)-4,6-dinitrophenyl methyl carbonate . Dinocton-O (CAS NO.8069-76-9) is moderate toxic. It will produce toxic nitrogen oxide fumes when buring. So the storage environment should be ventilate, low-temperature and dry. Keep Dinocton-O (CAS NO.8069-76-9) separate from raw materials of food.