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| CAS No.: | 503-01-5 |
|---|---|
| Name: | isometheptene |
| Article Data: | 9 |
| Molecular Structure: | |
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|
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| Formula: | C9H19 N |
| Molecular Weight: | 141.257 |
| Synonyms: | 4-Hexenylamine,N,1,5-trimethyl- (6CI,7CI,8CI); 2-Methyl-6-methylamino-2-heptene;6-Methylamino-2-methylheptene; Isomethepten; Isometheptene; Isonyl; Octanil;Octin; Octine; Octinum; Octon |
| EINECS: | 207-959-6 |
| Density: | 0.786g/cm3 |
| Boiling Point: | 177.5°Cat760mmHg |
| Flash Point: | 46.3°C |
| Solubility: | Practically insol in water. Freely sol in alc, ether, acetone, chloroform |
| Appearance: | Colorless, oily liq |
| Safety: | A poison by ingestion, intravenous, intraperitoneal, and subcutaneous routes. Can cause headache, nausea, and dizziness in humans. When heated to decomposition it emits toxic fumes of NOx. |
| PSA: | 12.03000 |
| LogP: | 2.73160 |
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Chemistry
Molecular Structure of Isonyl (CAS NO. 503-01-5):
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EINECS: 207-959-6
IUPAC Name: N,6-Dimethylhept-5-en-2-amine
Molecular Formula: C9H19N
Molecular Weight: 141.253860 g/mol
XLogP3-AA: 2.5
H-Bond Donor: 1
H-Bond Acceptor: 1
Canonical SMILES: CC(CCC=C(C)C)NC
InChI: InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3
InChIKey: XVQUOJBERHHONY-UHFFFAOYSA-N
Index of Refraction: 1.438
Molar Refractivity: 47.19 cm3
Molar Volume: 179.7 cm3
Surface Tension: 24.2 dyne/cm
Density: 0.786 g/cm3
Flash Point: 46.3 °C
Enthalpy of Vaporization: 41.38 kJ/mol
Boiling Point: 177.5 °C at 760 mmHg
Vapour Pressure: 1.04 mmHg at 25 °C
BRN of Isonyl (CAS NO. 503-01-5): 1742093
Toxicity Data With Reference
| 1. | orl-mus LD50:134 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 116 (1956),377. | ||
| 2. | ipr-mus LD50:42 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 116 (1956),377. | ||
| 3. | scu-mus LD50:100 mg/kg | FDMU** Zur Pharmakologie des Octins, Adolf Fiegenbaum Dissertation .(Pharmakologischen Institut der Westfalischen Wilhelms-Universitat,Munster, Germany.: 1935,) | ||
| 4. | ivn-rbt LDLo:50 mg/kg | FDMU** Zur Pharmakologie des Octins, Adolf Fiegenbaum Dissertation .(Pharmakologischen Institut der Westfalischen Wilhelms-Universitat,Munster, Germany.: 1935,) |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
A poison by ingestion, intravenous, intraperitoneal, and subcutaneous routes. Can cause headache, nausea, and dizziness in humans. When heated to decomposition it emits toxic fumes of NOx.
Specification
Isonyl with cas registry number of 503-01-5 is also known as 2-Methyl-6-methylamino-2-heptene ; 3-04-00-00467 (Beilstein Handbook Reference) ; 6-Methylamino-2-methylheptene ; 4-Hexenylamine, N,1,5-trimethyl- ; 5-Hepten-2-amine, N,6-dimethyl- ; Isometepteno ; Isometepteno [INN-Spanish] ; Isometheptenum ; Isometheptenum [INN-Latin] ; Isometheptene ; Isometheptene [INN:BAN] ; Methylisooctenylamine ; Methyloctenylamine ; N,1,5-Trimethyl-4-hexenylamine ; N,6-Dimethyl-5-hepten-2-amine ; Octanil ; Octin ; Octinum ; Octon ; UNII-Y7L24THH6T . It is colorless oily liquid with ammonia smell, soluble in ethanol, ethyl ether, acetone and chloroform . It is a strong alkaline and can be volatile with steam.