| Identification | Back Directory | [Name]
3-methyl-1-nitrobutane | [CAS]
627-67-8 | [Synonyms]
3-methyl-1-nitrobutane
1-Nitro-3-methylbutane
4-Nitro-2-methylbutane
Butane, 3-methyl-1-nitro- | [EINECS(EC#)]
211-008-0 | [Molecular Formula]
C5H11NO2 | [MDL Number]
MFCD18910255 | [MOL File]
627-67-8.mol | [Molecular Weight]
117.15 |
| Chemical Properties | Back Directory | [Melting point ]
97°C | [Boiling point ]
168.95°C (estimate) | [density ]
0.9458 | [refractive index ]
1.4153 | [pka]
8.65±0.29(Predicted) | [LogP]
1.800 (est) |
| Hazard Information | Back Directory | [Definition]
ChEBI: 3-methyl-1-nitrobutane is a primary nitroalkane that is 2-methylbutane substituted by a nitro group at position 4. It is a herbivore-induced plant volatile found in the leaves of Oenothera biennis. It has a role as a plant metabolite. It is a primary nitroalkane and a volatile organic compound. | [Preparation]
Synthesis of 3-methyl-1-nitrobutane: Isopentyl bromide (120.84 g, 0.80 mol) was added dropwise to a mechanical stirred solution of sodium nitrite (110.39g, 1.60 mol) in DMF (500 mL) at 0°C. The reaction mixture was mechanically stirred overnight at room temperature. Water (1 L) was added to the mixture. The mixture was extracted with pet. ether (4 x 150 mL). The combined organic phases were washed with water (2 x 150 mL). The organic phase was dried with Na2SO4 then the solvent was evaporated under reduced pressure. Distillation under vacuum gave 30.2g (32%) of the colorless nitroalkane 3-methyl-1-nitrobutane (b.p. 58 - 60°C 21 mmHg)
Not visible on TLC IR (neat) ν 2962, 1549, 1470, 1434, 1434, 1381, 1211, 1133, 851 cm-1 . 1H NMR (500 MHz, CDCl3) a 0.96 (d, J = 6.7 Hz, 6 H), 1.69 (h, J = 6.7Hz, 1 H), 1.91 (q, J = 7.2 Hz, 2 H), 4.41 (t, J = 7.3 Hz, 2 H). 13C NMR (125 MHz, CDCl3) a = 21.9, 25.5, 35.9, 74.2 |
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