2-Methyl-1,3-cyclopentanedione(765-69-5) MS
Product Name2-Methyl-1,3-cyclopentanedione
CAS765-69-5
Molecular FormulaC6H8O2
Molecular Weight112.13
InChIInChI=1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h4H,2-3H2,1H3
InChIKey HXZILEQYFQYQCE-UHFFFAOYSA-N
SmilesC1(=O)CCC(=O)C1C
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MassMS-NW-6706 2-methyl-1,3-cyclopentanedione C6H8O2 (Mass of molecular ion: 112)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
14.0 1.1 15.0 1.9 18.0 3.7 25.0 1.5 26.0 10.8 27.0 30.2 28.0 27.3 29.0 10.5 31.0 2.6 37.0 1.7 38.0 2.4 39.0 11.4 40.0 3.3 41.0 15.0 42.0 6.6 43.0 18.4 44.0 2.4 50.0 2.6 51.0 2.8 52.0 2.1 53.0 5.7 54.0 3.9 55.0 34.1 56.0 48.5 57.0 17.4 58.0 1.0 62.0 1.1 63.0 1.3 65.0 4.0 66.0 5.7 67.0 5.6 68.0 1.1 69.0 19.0 70.0 11.8 82.0 1.1 83.0 34.7 84.0 7.3 85.0 6.2 94.0 1.0 97.0 3.6 111.0 15.4 112.0 100.0 113.0 7.2
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C6 H8 O2 0.040 g : 0.5 ml DMSO-d6 2-methyl-1,3-cyclopentanedione 
Assign. Shift(ppm)
A 11.5 B 2.35 C 1.47
Hz ppm Int.938.55 2.349 477 586.68 1.468 1000
in DMSO-d6
KBr disc
nujol mull
4880 A,200 M,powder
