3-OCTEN-2-ONE(1669-44-9) MS
Product Name3-OCTEN-2-ONE
CAS1669-44-9
Molecular FormulaC8H14O
Molecular Weight126.2
InChIInChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3
InChIKey ZCFOBLITZWHNNC-UHFFFAOYSA-N
SmilesCC(=O)C=CCCCC
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MassMS-IW-6970 3-octen-2-one C8H14O (Mass of molecular ion: 126)
Source Temperature: 210 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 3.1 26.0 1.0 27.0 13.1 28.0 3.7 29.0 7.2 39.0 12.1 40.0 2.4 41.0 30.3 42.0 3.3 43.0 76.7 44.0 2.1 51.0 1.7 53.0 4.9 54.0 2.0 55.0 100.0 56.0 6.0 57.0 1.3 58.0 1.8 59.0 1.5 67.0 3.5 68.0 9.9 69.0 14.1 70.0 1.0 71.0 14.3 72.0 2.0 77.0 1.2 79.0 2.0 81.0 2.2 82.0 1.4 83.0 9.9 84.0 3.5 85.0 1.6 93.0 1.4 97.0 25.4 98.0 2.1 108.0 2.9 111.0 64.4 112.0 5.3 126.0 21.9 127.0 3.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H14 O 0.05 ml : 0.5 ml CDCl3 3-octen-2-one 
Assign. Shift(ppm)
A 6.821 B 6.077 C 2.247 D 2.23 E 1.461 F 1.357 G 0.921
Hz ppm Int.2741.21 6.860 46 2734.25 6.842 96 2727.42 6.825 50 2725.22 6.820 52 2718.38 6.802 101 2711.43 6.785 52 2437.74 6.100 65 2436.28 6.097 122 2434.69 6.093 64 2421.88 6.061 60 2420.29 6.057 110 2418.82 6.053 58 916.38 2.293 37 908.69 2.274 33 907.96 2.272 36 905.40 2.266 56 903.93 2.262 58 897.95 2.247 1000 890.63 2.229 121 889.40 2.226 112 887.94 2.222 65 883.79 2.212 61 882.20 2.208 64 593.26 1.485 75 590.33 1.478 44 586.18 1.467 91 584.84 1.464 96 582.52 1.458 46 578.49 1.448 83 577.27 1.445 84 575.32 1.440 40 570.80 1.429 47 553.22 1.385 77 546.26 1.367 95 545.53 1.366 100 540.89 1.354 41 538.09 1.347 92 537.60 1.346 90 530.64 1.328 59 375.12 0.939 293 372.56 0.933 33 367.92 0.921 511 365.48 0.915 44 360.60 0.903 236 357.91 0.896 33
in CDCl3
liquid film
