3-HYDROXY-3-METHYL-N-VALERIC ACID(150-96-9) MS
Product Name3-HYDROXY-3-METHYL-N-VALERIC ACID
CAS150-96-9
Molecular FormulaC6H12O3
Molecular Weight132.16
InChIInChI=1S/C6H12O3/c1-3-6(2,9)4-5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
InChIKey KEGHVPSZIWXTPY-UHFFFAOYSA-N
SmilesC(O)(=O)CC(O)(C)CC
-
MassMS-NW-6656 3-hydroxy-3-methylvaleric acid C6H12O3 (Mass of molecular ion: 132)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
14.0 4.7 15.0 5.2 17.0 1.5 18.0 6.8 26.0 1.9 27.0 9.6 28.0 3.4 29.0 16.7 31.0 3.2 39.0 5.7 40.0 1.0 41.0 8.6 42.0 13.0 43.0 100.0 44.0 3.4 45.0 4.7 53.0 2.4 55.0 14.4 57.0 25.8 58.0 1.8 60.0 3.5 61.0 4.4 67.0 1.3 68.0 1.9 69.0 4.0 70.0 2.6 71.0 2.6 72.0 8.9 73.0 25.6 74.0 1.3 85.0 31.5 86.0 1.6 96.0 1.1 97.0 1.0 99.0 7.0 103.0 17.1 104.0 1.0 114.0 2.3 117.0 4.0 139.0 1.1
90 MHz in CDCl3
-
1H NMR 89.56 MHz C6 H12 O3 0.05 ml : 0.5 ml CDCl3 3-hydroxy-3-methylvaleric acid 
Assign. Shift(ppm)
A 6.97 B 2.54 C 1.604 D 1.276 E 0.95
Hz ppm Int.624.44 6.973 56 227.00 2.535 437 156.69 1.750 50 155.25 1.734 53 151.63 1.694 41 148.19 1.655 164 145.56 1.626 48 145.19 1.622 48 140.56 1.570 213 138.13 1.543 42 137.38 1.534 38 137.00 1.530 38 133.75 1.494 94 123.38 1.378 38 122.75 1.371 42 122.31 1.366 38 121.00 1.352 38 114.38 1.278 1000 111.00 1.240 60 110.56 1.235 55 94.50 1.056 43 91.25 1.019 249 88.75 0.991 54 88.44 0.988 50 84.19 0.941 449 78.75 0.880 44 76.56 0.855 135
in CDCl3
liquid film
4880 A,200 M,liquid
