(S)-2-CHLORO-4-METHYL-N-VALERIC ACID(28659-81-6) MS
Product Name(S)-2-CHLORO-4-METHYL-N-VALERIC ACID
CAS28659-81-6
Molecular FormulaC6H11ClO2
Molecular Weight150.6
InChIInChI=1S/C6H11ClO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/t5-/m0/s1
InChIKey CBQBIPRPIHIKPW-YFKPBYRVSA-N
SmilesC(O)(=O)[C@@H](Cl)CC(C)C
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MassMS-IW-7542 (S)-2-chloro-4-methylvaleric acid C6H11ClO2 (Mass of molecular ion: 150)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 1.4 18.0 2.4 26.0 2.6 27.0 26.5 28.0 8.4 29.0 20.5 31.0 1.3 35.0 1.9 36.0 18.6 37.0 1.2 38.0 6.3 39.0 20.7 40.0 4.2 41.0 60.4 42.0 16.3 43.0 78.8 44.0 13.6 45.0 10.1 50.0 2.2 51.0 3.8 52.0 1.4 53.0 14.8 54.0 2.4 55.0 39.0 56.0 10.6 57.0 100.0 58.0 9.1 59.0 17.2 60.0 1.9 61.0 1.0 62.0 1.8 63.0 1.8 65.0 1.6 67.0 6.5 68.0 4.3 69.0 30.9 70.0 8.1 71.0 9.7 72.0 1.8 73.0 82.8 74.0 3.2 75.0 1.4 76.0 2.9 78.0 1.0 81.0 7.2 87.0 11.4 88.0 1.5 89.0 3.4 91.0 1.3 94.0 43.7 95.0 2.5 96.0 14.9 97.0 3.3 98.0 1.1 99.0 26.0 100.0 1.6 107.0 3.4 108.0 3.4 109.0 1.6 110.0 1.1 113.0 2.3 114.0 7.1 115.0 20.0 116.0 1.4 135.0 1.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C6 H11 Cl O2 0.05 ml : 0.5 ml CDCl3 (S)-2-chloro-4-methylvaleric acid 
Assign. Shift(ppm)
A 10.8 B 4.353 C 1.88 D *1 0.984 E *1 0.948
Hz ppm Int.4322.73 10.817 87 1747.23 4.372 200 1745.76 4.369 75 1743.56 4.363 67 1740.45 4.355 335 1738.25 4.350 87 1735.69 4.344 75 1733.85 4.339 89 1732.57 4.336 212 763.80 1.912 44 761.61 1.906 33 759.23 1.900 75 757.58 1.896 104 754.10 1.887 342 752.08 1.882 459 750.62 1.879 399 746.95 1.870 457 744.94 1.864 455 739.81 1.852 77 738.16 1.848 63 735.23 1.840 32 404.25 1.012 38 396.74 0.993 897 393.44 0.985 416 390.14 0.977 960 382.45 0.957 928 379.34 0.950 432 376.04 0.941 1000 368.53 0.923 44
in CDCl3
liquid film
