6-METHYL-2,4-HEPTANEDIONE(3002-23-1) 13C NMR
Product Name6-METHYL-2,4-HEPTANEDIONE
CAS3002-23-1
Molecular FormulaC8H14O2
Molecular Weight142.2
InChIInChI=1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3
InChIKey IGMOYJSFRIASIE-UHFFFAOYSA-N
SmilesCC(=O)CC(=O)CC(C)C
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MassMS-NW-3312 6-methyl-2,4-heptanedione C8H14O2 (Mass of molecular ion: 142)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 3.2 27.0 7.9 29.0 7.6 31.0 2.0 39.0 7.7 40.0 1.4 41.0 16.2 42.0 3.5 43.0 65.0 44.0 1.5 53.0 1.2 55.0 1.9 56.0 1.9 57.0 24.5 58.0 10.1 67.0 1.6 69.0 4.2 71.0 2.8 72.0 2.2 84.0 1.3 85.0 100.0 86.0 4.7 100.0 24.3 101.0 1.5 109.0 1.2 127.0 14.2 128.0 1.2 142.0 10.8 143.0 1.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H14 O2 0.05 ml : 0.5 ml CDCl3 6-methyl-2,4-heptanedione 
Assign. Shift(ppm)
B 5.490 C 3.565 D 2.390 E 2.230 F 2.057 J 0.948 K 0.926 impurity signals between 2.15 and 2.1 ppm removed.
Hz ppm Int.2194.21 5.491 470 1424.93 3.566 93 958.98 2.400 57 952.03 2.383 66 891.48 2.231 186 841.55 2.106 28 840.33 2.103 59 834.23 2.088 76 831.91 2.082 32 828.13 2.073 91 826.17 2.068 75 822.27 2.058 1000 814.94 2.040 34 813.60 2.036 42 803.83 2.012 29 381.96 0.956 900 375.49 0.940 830 373.54 0.935 337 366.82 0.918 245
in CDCl3
liquid film
