Product Name1,3-Cyclohexanedione
CAS504-02-9
Molecular FormulaC6H8O2
Molecular Weight112.13
InChIInChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
InChIKey HJSLFCCWAKVHIW-UHFFFAOYSA-N
SmilesC1(=O)CCCC(=O)C1
Mass
MS-NW-1409 1,3-cyclohexanedione C6H8O2 (Mass of molecular ion: 112)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
14.0 2.4 15.0 2.9 26.0 3.3 27.0 11.4 28.0 5.3 29.0 1.2 37.0 1.3 38.0 2.5 39.0 13.5 40.0 4.6 41.0 14.3 42.0 100.0 43.0 10.1 55.0 31.3 56.0 5.6 69.0 3.9 70.0 10.4 83.0 9.1 84.0 38.8 85.0 2.0 112.0 21.0 113.0 1.3
90 MHz in CDCl3
1H NMR | 89.56 MHz |
C6 H8 O2 | 0.043 g : 0.5 ml CDCl3 |
1,3-cyclohexanedione |
Assign. Shift(ppm) |
Hz ppm Int.
1007.30 11.248 653 492.33 5.498 1000 228.88 2.556 80 228.44 2.551 85 228.08 2.547 85 227.49 2.541 87 227.05 2.536 88 226.39 2.528 91 221.34 2.472 361 219.29 2.449 250 215.48 2.406 951 209.99 2.345 736 191.75 2.142 116 191.24 2.136 124 190.58 2.128 116 189.26 2.114 148 188.53 2.106 129 187.72 2.097 135 187.21 2.091 140 186.77 2.086 141 183.91 2.054 351 181.20 2.024 164 180.91 2.020 169 177.76 1.985 380 174.90 1.953 126 174.39 1.948 129 173.29 1.935 135 172.05 1.922 214
in CDCl3
CCl4 solution
KBr disc
liquid film
nujol mull
1,3-Cyclohexanedione(504-02-9) 1H NMR Atlas of Related Products
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