5-METHYLCYCLOHEXANE-1,3-DIONE(4341-24-6) MS
Product Name5-METHYLCYCLOHEXANE-1,3-DIONE
CAS4341-24-6
Molecular FormulaC7H10O2
Molecular Weight126.15
InChIInChI=1S/C7H10O2/c1-5-2-6(8)4-7(9)3-5/h5H,2-4H2,1H3
InChIKey DMIIMPQQPXUKOO-UHFFFAOYSA-N
SmilesC1(=O)CC(C)CC(=O)C1
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MassMS-NW-9862 5-methyl-1,3-cyclohexanedione C7H10O2 (Mass of molecular ion: 126)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 1.7 18.0 1.7 26.0 1.3 27.0 8.1 28.0 7.2 29.0 5.2 38.0 1.6 39.0 14.4 40.0 4.7 41.0 41.7 42.0 56.6 43.0 27.4 51.0 1.1 53.0 2.1 54.0 1.1 55.0 10.3 56.0 73.8 57.0 3.5 68.0 1.0 69.0 100.0 70.0 7.3 83.0 10.7 84.0 21.5 85.0 1.2 97.0 3.6 98.0 51.0 99.0 3.6 126.0 37.7 127.0 4.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H10 O2 0.033 g : 0.5 ml CDCl3 5-methyl-1,3-cyclohexanedione 
Assign. Shift(ppm)
A 11.30 B 5.483 C 3.385 D 2.720 E 2.442 F 2.361 G 2.25 J 2.124 K 1.11 L 1.088 ASSIGNED BY C-H COSY. J(D,F)=-15.4HZ J(D,G)=3.7HZ J(E,J)=-16.9HZ J(E,G)=4.0HZ J(G,J)=11.4HZ
Hz ppm Int.4514.32 11.296 264 2191.40 5.484 581 1352.87 3.386 115 1082.33 2.709 36 1078.85 2.700 36 987.63 2.472 233 983.60 2.462 282 970.78 2.430 290 966.57 2.419 316 956.13 2.393 37 945.69 2.367 40 930.49 2.329 34 915.47 2.291 33 913.45 2.286 31 908.69 2.274 54 904.84 2.265 89 901.73 2.257 66 898.43 2.249 106 893.85 2.237 81 892.02 2.233 75 887.44 2.221 70 883.41 2.211 44 881.40 2.206 31 860.88 2.155 328 849.53 2.126 163 844.03 2.112 257 833.04 2.085 167 446.38 1.117 118 438.13 1.097 1000 431.72 1.081 918
in CDCl3
KBr disc
nujol mull
