2-Methyl-1,3-cyclohexanedione(1193-55-1) MS
Product Name2-Methyl-1,3-cyclohexanedione
CAS1193-55-1
Molecular FormulaC7H10O2
Molecular Weight126.15
InChIInChI=1S/C7H10O2/c1-5-6(8)3-2-4-7(5)9/h5H,2-4H2,1H3
InChIKey VSGJHHIAMHUZKF-UHFFFAOYSA-N
SmilesC1(=O)CCCC(=O)C1C
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MassMS-NW-7241 2-methyl-1,3-cyclohexanedione C7H10O2 (Mass of molecular ion: 126)
Source Temperature: 150 °C Sample Temperature: 100 °C Direct, 75 eV
14.0 1.0 15.0 3.2 17.0 1.3 18.0 6.4 26.0 6.7 27.0 34.1 28.0 33.0 29.0 5.3 31.0 1.8 35.0 1.6 37.0 1.7 38.0 3.3 39.0 21.8 40.0 5.2 41.0 18.6 42.0 44.9 43.0 16.6 44.0 1.2 48.0 1.0 49.0 1.1 50.0 2.0 51.0 3.1 52.0 1.7 53.0 5.7 54.0 2.5 55.0 100.0 56.0 40.9 57.0 7.5 67.0 1.0 68.0 1.3 69.0 7.3 70.0 65.8 71.0 8.1 77.0 1.1 79.0 1.4 80.0 1.1 83.0 34.7 84.0 3.2 85.0 2.2 97.0 14.0 98.0 67.5 99.0 4.2 111.0 1.3 126.0 68.6 127.0 6.0
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H10 O2 0.040 g : 0.5 ml DMSO-d6 2-methyl-1,3-cyclohexanedione 
Assign. Shift(ppm)
A 10.3 B 2.30 C 1.820 D 1.550
Hz ppm Int.4117.28 10.303 115 926.82 2.320 179 921.33 2.306 279 915.68 2.292 185 740.36 1.853 66 733.80 1.837 189 727.54 1.821 254 720.98 1.805 165 717.01 1.795 28 714.57 1.788 50 619.66 1.551 1000
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
