3-METHYL-1,2-BUTADIENE(598-25-4) IR1
Product Name3-METHYL-1,2-BUTADIENE
CAS598-25-4
Molecular FormulaC5H8
Molecular Weight68.12
InChIInChI=1S/C5H8/c1-4-5(2)3/h1H2,2-3H3
InChIKey PAKGDPSCXSUALC-UHFFFAOYSA-N
SmilesC=C=C(C)C
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MassMS-IW-3675 3-methyl-1,2-butadiene C5H8 (Mass of molecular ion: 68)
Source Temperature: 210 °C Sample Temperature: 160 °C Reservoir, 75 eV
15.0 1.0 26.0 2.8 27.0 24.2 28.0 2.2 29.0 1.9 31.0 2.6 37.0 3.9 38.0 7.1 39.0 42.2 40.0 27.2 41.0 50.2 42.0 14.9 49.0 3.0 50.0 14.8 51.0 18.9 52.0 7.1 53.0 74.8 54.0 3.3 61.0 3.4 62.0 4.8 63.0 5.5 65.0 15.9 66.0 7.5 67.0 55.0 68.0 100.0 69.0 7.1
parameter neat
400 MHz in CDCl3
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1H NMR 300 MHz C5 H8 neat 3-methyl-1,2-butadiene 
Parameter ppm Hz
D(A) 4.44 D(B) 1.63 J(A,A') 9.0 J(A,B) 3.10 J(A',B) 3.10 ALLRED,E.L. ET AL. J.AM.CHEM.SOC. 87, 673 (1965) J(A,A') IS OBTAINED BY DEUTELIUM ISOMER.
Hz ppm Int.1341.34 4.471 12 1338.21 4.461 64 1335.12 4.450 157 1332.02 4.440 210 1328.93 4.430 160 1325.83 4.419 66 1322.74 4.409 12 492.09 1.640 512 489.03 1.630 1000 485.90 1.620 505
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1H NMR 399.65 MHz C5 H8 0.05 ml : 0.5 ml CDCl3 3-methyl-1,2-butadiene Assign. Shift(ppm)
A 4.509 B 1.677
Hz ppm Int.1812.26 4.535 27 1809.08 4.527 140 1805.91 4.519 313 1802.73 4.511 412 1799.56 4.503 360 1796.39 4.495 176 1793.21 4.487 38 673.95 1.687 691 670.53 1.678 1000 667.48 1.671 886
in CDCl3
liquid film
