METHYLENECYCLOBUTANE(1120-56-5) IR1
Product NameMETHYLENECYCLOBUTANE
CAS1120-56-5
Molecular FormulaC5H8
Molecular Weight68.12
InChIInChI=1S/C5H8/c1-5-3-2-4-5/h1-4H2
InChIKey QIRVGKYPAOQVNP-UHFFFAOYSA-N
SmilesC1(=C)CCC1
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MassMS-IW-1088 methylenecyclobutane C5H8 (Mass of molecular ion: 68)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
26.0 1.5 27.0 8.5 28.0 1.8 29.0 1.9 31.0 1.6 37.0 1.6 38.0 4.0 39.0 41.3 40.0 80.5 41.0 16.5 42.0 10.9 43.0 1.0 50.0 2.0 51.0 2.8 52.0 1.4 53.0 32.4 54.0 1.7 55.0 3.8 61.0 1.0 62.0 1.5 63.0 1.8 65.0 6.7 66.0 3.8 67.0 100.0 68.0 86.5 69.0 5.2 70.0 1.3
parameter neat
400 MHz in CDCl3
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1H NMR 300 MHz C5 H8 neat methylenecyclobutane 
Parameter ppm Hz
D(A) 4.645 D(B) 2.649 D(C) 1.890 J(A,A') 0.09 J(A,B) -2.67 J(A,B') -2.67 J(A,B'') -2.19 J(A,B''') -2.19 J(A,C) 0.06 J(A,C') 0.06 J(A',B) -2.19 J(A',B') -2.19 J(A',B'') -2.67 J(A',B''') -2.67 J(A',C) 0.06 J(A',C') 0.06 J(B,B') -15.26 J(B,B'') 0.87 J(B,B''') -3.17 J(B,C) 9.57 J(B,C') 6.29 J(B',B'') -3.17 J(B',B''') 0.87 J(B',C) 6.29 J(B',C') 9.57 J(B'',B''') -15.26 J(B'',C) 9.57 J(B'',C') 6.29 J(B''',C) 6.29 J(B''',C') 9.57 J(C,C') -10.85 LEMARIE,B. ET AL. J.CHIM.PHYS. 72, 1253 (1975)
Hz ppm Int.1398.37 4.661 199 1395.95 4.653 729 1393.53 4.645 988 1391.11 4.637 740 1388.66 4.629 206 805.17 2.684 280 802.75 2.676 510 800.33 2.668 300 797.33 2.658 556 794.91 2.650 1000 792.51 2.642 563 789.38 2.631 357 786.94 2.623 630 784.52 2.615 320 582.43 1.941 146 577.09 1.924 50 574.30 1.914 383 572.54 1.908 59 571.12 1.904 44 568.38 1.895 114 566.78 1.889 630 562.86 1.876 41 561.28 1.871 54 558.73 1.862 354 556.65 1.855 53 551.05 1.837 108 550.71 1.836 108
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1H NMR 399.65 MHz C5 H8 0.05 ml : 0.5 ml CDCl3 methylenecyclobutane Assign. Shift(ppm)
A 4.685 B 2.685 C 1.928
Hz ppm Int.1876.71 4.696 258 1874.27 4.690 770 1871.83 4.684 991 1869.38 4.678 838 1867.07 4.672 274 1083.74 2.712 392 1081.30 2.706 629 1078.86 2.700 421 1075.81 2.692 613 1073.24 2.686 1000 1070.92 2.680 665 1067.75 2.672 470 1065.31 2.666 759 1062.99 2.660 456 785.40 1.966 222 783.33 1.961 47 779.91 1.952 84 777.34 1.946 456 769.53 1.926 711 762.70 1.909 138 761.72 1.906 429 755.86 1.892 34 753.66 1.886 182
in CDCl3
liquid film
