1,3-CYCLOHEXADIENE(592-57-4) MS
Product Name1,3-CYCLOHEXADIENE
CAS592-57-4
Molecular FormulaC6H8
Molecular Weight80.13
InChIInChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2
InChIKey MGNZXYYWBUKAII-UHFFFAOYSA-N
SmilesC1CCC=CC=1
-
MassMS-NW-4817 1,3-cyclohexadiene C6H8 (Mass of molecular ion: 80)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 2.3 26.0 2.4 27.0 12.0 37.0 1.5 38.0 3.2 39.0 16.4 40.0 2.8 41.0 4.2 44.0 1.2 49.0 1.1 50.0 7.6 51.0 13.6 52.0 12.4 53.0 6.4 54.0 3.0 63.0 1.9 65.0 6.2 74.0 1.8 77.0 37.3 78.0 12.5 79.0 100.0 80.0 52.8 81.0 4.1
90 MHz in CDCl3
-
1H NMR 89.56 MHz C6 H8 0.04 ml : 0.5 ml CDCl3 1,3-cyclohexadiene 
Assign. Shift(ppm)
A 5.84 B 2.13
Hz ppm Int.534.25 5.966 89 531.75 5.938 53 530.75 5.927 41 530.06 5.919 46 529.06 5.908 38 527.94 5.895 73 526.94 5.884 56 526.19 5.876 71 525.00 5.862 160 523.25 5.843 936 522.13 5.830 513 521.13 5.819 426 520.63 5.814 402 519.25 5.798 237 518.19 5.786 158 517.25 5.776 150 515.50 5.756 79 514.25 5.742 67 512.25 5.720 57 510.06 5.696 70 508.75 5.681 47 507.63 5.669 34 506.81 5.659 39 196.13 2.190 48 192.88 2.154 748 191.13 2.135 882 190.25 2.125 1000
in CDCl3
liquid film
