1,6-Heptadiene(3070-53-9) IR1
Product Name1,6-Heptadiene
CAS3070-53-9
Molecular FormulaC7H12
Molecular Weight96.17
InChIInChI=1S/C7H12/c1-3-5-7-6-4-2/h3-4H,1-2,5-7H2
InChIKey GEAWFZNTIFJMHR-UHFFFAOYSA-N
SmilesC=CCCCC=C
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MassMS-NW-3001 1,6-heptadiene C7H12 (Mass of molecular ion: 96)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 1.1 26.0 1.7 27.0 19.9 28.0 1.9 29.0 33.1 38.0 1.9 39.0 36.4 40.0 5.3 41.0 20.3 42.0 3.8 50.0 1.5 51.0 2.6 52.0 1.3 53.0 17.8 54.0 100.0 55.0 71.4 56.0 3.3 65.0 1.8 66.0 2.5 67.0 39.2 68.0 22.0 69.0 1.2 77.0 1.2 79.0 2.1 81.0 37.4 82.0 2.4 95.0 2.1 96.0 2.8
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H12 0.16 ml : 0.5 ml CDCl3 1,6-heptadiene 
Assign. Shift(ppm)
A 5.78 B 4.97 C 4.93 D 2.05 E 1.49
Hz ppm Int.540.13 6.031 104 533.63 5.959 212 530.06 5.919 121 527.06 5.885 121 523.63 5.847 277 516.44 5.767 347 513.00 5.729 211 509.81 5.693 188 508.56 5.679 55 506.50 5.656 423 500.00 5.583 225 457.75 5.112 196 456.31 5.096 436 455.38 5.085 484 454.88 5.080 395 454.00 5.070 836 452.56 5.054 437 448.94 5.013 373 447.81 5.001 720 446.63 4.987 558 445.50 4.975 417 444.38 4.962 239 440.50 4.919 125 439.13 4.904 439 437.88 4.890 841 436.81 4.878 1000 435.50 4.863 583 197.25 2.203 101 196.13 2.190 184 194.88 2.176 198 189.56 2.117 421 188.31 2.103 612 187.00 2.088 475 181.06 2.022 662 175.94 1.965 218 174.69 1.951 350 173.94 1.943 331 172.56 1.927 208 147.06 1.643 169 145.38 1.624 183 141.81 1.584 65 140.50 1.569 247 138.63 1.548 384 134.00 1.497 135 131.56 1.469 424 129.44 1.446 114 126.63 1.414 94 125.06 1.397 157 124.44 1.390 171 123.13 1.375 177 117.94 1.317 59 116.00 1.296 59
in CDCl3
liquid film
4880 A,150M,liquid
