DL-3-Methylvaleric acid(105-43-1) IR1
Product NameDL-3-Methylvaleric acid
CAS105-43-1
Molecular FormulaC6H12O2
Molecular Weight116.16
InChIInChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey IGIDLTISMCAULB-UHFFFAOYSA-N
SmilesC(O)(=O)CC(C)CC
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MassMS-NW-5127 3-methylvaleric acid C6H12O2 (Mass of molecular ion: 116)
Source Temperature: 220 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 1.1 18.0 1.1 26.0 1.1 27.0 12.7 28.0 2.1 29.0 18.2 31.0 1.8 39.0 9.6 40.0 1.6 41.0 27.3 42.0 4.5 43.0 13.1 45.0 12.2 53.0 1.5 55.0 11.8 56.0 15.6 57.0 23.8 58.0 1.3 59.0 4.9 60.0 100.0 61.0 13.9 69.0 4.5 70.0 1.3 73.0 4.1 83.0 2.2 87.0 16.9 88.0 1.2 101.0 1.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C6 H12 O2 0.05 ml : 0.5 ml CDCl3 3-methylvaleric acid 
Assign. Shift(ppm)
A 11.91 B *1 2.359 C *1 2.150 D 1.900 E *2 1.400 F *2 1.260 G 0.969 J 0.907 J(B,C)=15.0HZ. J(B,D)=6.1HZ. J(C,D)=8.2HZ.
Hz ppm Int.954.48 2.389 160 948.44 2.374 166 939.46 2.351 211 933.42 2.336 223 869.86 2.177 243 861.80 2.157 264 854.84 2.139 167 846.78 2.119 204 775.34 1.941 32 768.75 1.924 62 761.61 1.906 93 755.20 1.890 92 748.60 1.874 54 748.05 1.872 54 573.49 1.435 64 567.82 1.421 90 566.17 1.417 74 561.77 1.406 54 560.12 1.402 141 558.84 1.399 47 554.26 1.387 99 552.61 1.383 115 546.75 1.369 93 545.10 1.364 45 539.43 1.350 37 523.31 1.310 33 515.80 1.291 111 508.29 1.272 166 502.06 1.257 94 500.96 1.254 124 494.73 1.238 109 493.63 1.236 54 487.41 1.220 71 403.88 1.011 41 397.10 0.994 66 390.69 0.978 989 383.92 0.961 967 377.87 0.946 42 375.49 0.940 54 369.81 0.926 549 362.30 0.907 1000 354.98 0.889 468
in CDCl3
liquid film
