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| CAS No.: | 1002-16-0 |
|---|---|
| Name: | N-AMYL NITRATE |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C5H11NO3 |
| Molecular Weight: | 133.147 |
| Synonyms: | Pentylnitrate (6CI,7CI);1-Pentyl nitrate;n-Pentyl nitrate; |
| EINECS: | 213-684-2 |
| Density: | 1.023 g/cm3 |
| Melting Point: | -123.2°C |
| Boiling Point: | 157.498 °C at 760 mmHg |
| Flash Point: | 56.753 °C |
| Solubility: | Insoluble in water |
| Risk Codes: | R36/37/38 |
| PSA: | 55.05000 |
| LogP: | 1.90810 |
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- Total:14 Page 1 of 1 1
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Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid
Specification
The Amyl nitrate, with the CAS registry number 1002-16-0, is also known as Nitric acid, pentyl ester. Its EINECS registry number is 213-684-2. This chemical's molecular formula is C5H11NO3 and molecular weight is 133.15. What's more, both its IUPAC name and systematic name are the same which is called Pentyl nitrate. It should be stored in a cool, dry and well-ventilated place. Amyl nitrate are employed as reagents in organic synthesis. It is used as an additive in diesel fuel, where it acts as an 'ignition improver' by accelerating the ignition of fuel.
Physical properties about Amyl nitrate are: (1)ACD/LogP: 3.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.01; (4)ACD/LogD (pH 7.4): 3.01; (5)ACD/BCF (pH 5.5): 114.27; (6)ACD/BCF (pH 7.4): 114.27; (7)ACD/KOC (pH 5.5): 1034.39; (8)ACD/KOC (pH 7.4): 1034.39; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 55.05 Å2; (13)Index of Refraction: 1.42; (14)Molar Refractivity: 32.981 cm3; (15)Molar Volume: 130.21 cm3; (16)Polarizability: 13.075×10-24cm3; (17)Surface Tension: 31.833 dyne/cm; (18)Density: 1.023 g/cm3; (19)Flash Point: 56.753 °C; (20)Enthalpy of Vaporization: 37.795 kJ/mol; (21)Boiling Point: 157.498 °C at 760 mmHg; (22)Vapour Pressure: 3.551 mmHg at 25 °C.
Preparation of Amyl nitrate: this chemical can be prepared by 1-nitrooxy-pentane. The research objective is Mechanism//Kinetics. This reaction needs solvent 1,2,3,4-tetrahydro-naphthalene at temperature of 154 °C. The yield is 98 %.
Uses of Amyl nitrate: it is used to produce other chemicals. For example, it can produce 1-nitrooxy-pentane. This reaction needs reagents KNO3, BF3*1.25H2O solvent CH2Cl2 at ambient temperature. The reaction time is 2 hours. The yield is 75 %.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)OCCCCC
(2) InChI: InChI=1S/C5H11NO3/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3
(3) InChIKey: HSNWZBCBUUSSQD-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LCLo | inhalation | 1703ppm (1703ppm) | LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)" BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | AMA Archives of Industrial Health. Vol. 11, Pg. 290, 1955. |
| mouse | LCLo | inhalation | 1807ppm/7H (1807ppm) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) | AMA Archives of Industrial Health. Vol. 11, Pg. 290, 1955. |
| rabbit | LCLo | inhalation | 1807ppm/7H (1807ppm) | LUNGS, THORAX, OR RESPIRATION: CYANOSIS BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | AMA Archives of Industrial Health. Vol. 11, Pg. 290, 1955. |