-
Name
3-NITRO-3-HEXENE
- EINECS
- CAS No. 4812-22-0
- Density 0.965g/cm3
- Solubility
- Melting Point
- Formula C6H11 N O2
- Boiling Point 188.3°Cat760mmHg
- Molecular Weight 129.18
- Flash Point 65.6°C
- Transport Information
- Appearance
- Safety Poison by intraperitoneal route. Moderately toxic by ingestion and skin contact. A severe eye and skin irritant. Questionable carcinogen with experimental neoplastigenic data. When heated to decomposition it emits toxic fumes of NOx. See also NITRO COMPOUNDS.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3-Nitro-3-hexene
- PSA 45.82000
- LogP 2.49020
3-Nitro-3-hexene Chemical Properties
Molecule structure of 3-Nitro-3-hexene (CAS NO.4812-22-0) :
IUPAC Name: (Z)-3-nitrohex-3-ene
Molecular Weight: 129.15704 g/mol
Molecular Formula: C6H11NO2
Density: 0.965 g/cm3
Boiling Point: 188.3 °C at 760 mmHg
Flash Point: 65.6 °C
Index of Refraction: 1.447
Molar Refractivity: 35.76 cm3
Molar Volume: 133.7 cm3
Polarizability: 14.18*10-24 cm3
Surface Tension: 29.8 dyne/cm
Enthalpy of Vaporization: 40.71 kJ/mol
Vapour Pressure: 0.835 mmHg at 25 °C
XLogP3-AA: 2.2
H-Bond Acceptor: 2
Rotatable Bond Count: 2
Exact Mass: 129.078979
MonoIsotopic Mass: 129.078979
Topological Polar Surface Area: 43.1
Heavy Atom Count: 9
Complexity: 124
Canonical SMILES: CCC=C(CC)[N+](=O)[O-]
Isomeric SMILES: CC/C=C(/CC)\[N+](=O)[O-]
InChI: InChI=1S/C6H11NO2/c1-3-5-6(4-2)7(8)9/h5H,3-4H2,1-2H3/b6-5-
InChIKey of 3-Nitro-3-hexene (CAS NO.4812-22-0) : LDKGEUAGEISBIX-WAYWQWQTSA-N
3-Nitro-3-hexene Toxicity Data With Reference
| 1. | skn-rbt 500 mg open SEV | AMIHAB AMA Archives of Industrial Health. 18 (1958),312. | ||
| 2. | eye-rbt 50 mg SEV | AMIHAB AMA Archives of Industrial Health. 18 (1958),312. | ||
| 3. | orl-rat LDLo:420 mg/kg | IMSUAI Industrial Medicine and Surgery. 34 (1965),800. | ||
| 4. | ipr-rat LDLo:80 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 1 (1959),156. | ||
| 5. | skn-rbt LDLo:940 mg/kg | IMSUAI Industrial Medicine and Surgery. 34 (1965),800. |
3-Nitro-3-hexene Safety Profile
Poison by intraperitoneal route. Moderately toxic by ingestion and skin contact. A severe eye and skin irritant. Questionable carcinogen with experimental neoplastigenic data. When heated to decomposition it emits toxic fumes of NOx. See also NITRO COMPOUNDS.
3-Nitro-3-hexene Specification
3-Nitro-3-hexene (CAS NO.4812-22-0) is also called 4-01-00-00840 (Beilstein Handbook Reference) ; BRN 1722138 ;
3-Hexene, 3-nitro- .
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