Cycloheptatriene(544-25-2) Raman
Product NameCycloheptatriene
CAS544-25-2
Molecular FormulaC7H8
Molecular Weight92.14
InChIInChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2
InChIKey CHVJITGCYZJHLR-UHFFFAOYSA-N
SmilesC1CC=CC=CC=1
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MassMS-NW-0968 cycloheptatriene C7H8 (Mass of molecular ion: 92)
Source Temperature: 280 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 3.5 37.0 1.8 38.0 4.0 39.0 17.1 40.0 2.7 41.0 1.8 43.0 1.3 45.0 2.9 45.5 1.2 46.0 1.5 50.0 4.0 51.0 6.6 52.0 2.3 53.0 1.7 61.0 1.9 62.0 3.7 63.0 8.3 64.0 1.9 65.0 19.7 66.0 3.3 77.0 1.9 89.0 3.6 90.0 1.1 91.0 100.0 92.0 47.5 93.0 3.5
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H8 0.05 ml : 0.5 ml CDCl3 cycloheptatriene 
Assign. Shift(ppm)
A 6.583 B 6.184 C 5.355 D 2.242
Hz ppm Int.2642.70 6.613 51 2641.36 6.610 34 2641.11 6.609 34 2634.89 6.593 382 2634.16 6.592 541 2633.42 6.590 375 2632.32 6.587 411 2631.59 6.585 654 2630.62 6.583 636 2629.76 6.581 378 2628.66 6.578 374 2627.93 6.576 537 2627.20 6.574 349 2619.38 6.555 46 2479.00 6.203 305 2478.64 6.203 306 2476.07 6.196 355 2472.78 6.188 271 2472.41 6.187 277 2469.73 6.180 320 2467.16 6.174 328 2466.31 6.172 351 2463.50 6.165 289 2151.12 5.383 232 2145.02 5.368 383 2144.29 5.366 446 2143.55 5.364 284 2142.33 5.361 244 2141.72 5.359 205 2137.45 5.349 262 2135.38 5.344 408 2134.89 5.342 351 2128.66 5.327 211 2128.05 5.325 182 902.95 2.260 596 899.41 2.251 95 896.24 2.243 1000 892.70 2.234 80 889.40 2.226 582 886.11 2.218 36
in CDCl3
liquid film
H ABSTRACTION WITH OH PRODUCED BY TI AND H2O2
X-RAY IRRAD. IN NAPHTHALENE
