(S)-(+)-2-METHYLGLUTARIC ACID(1115-82-8) IR1
Product Name(S)-(+)-2-METHYLGLUTARIC ACID
CAS1115-82-8
Molecular FormulaC6H10O4
Molecular Weight146.14
InChIInChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1
InChIKey AQYCMVICBNBXNA-BYPYZUCNSA-N
SmilesC(O)(=O)[C@@H](C)CCC(O)=O
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MassMS-IW-9077 (S)-(+)-2-methylglutaric acid C6H10O4 (Mass of molecular ion: 146)
Source Temperature: 140 °C Sample Temperature: 120 °C Direct, 75 eV
15.0 1.6 17.0 3.3 18.0 15.6 26.0 5.0 27.0 25.1 28.0 27.0 29.0 22.4 30.0 1.7 31.0 5.0 38.0 1.7 39.0 16.1 40.0 3.2 41.0 39.1 42.0 47.5 43.0 27.7 44.0 1.8 45.0 22.1 46.0 1.0 50.0 1.5 51.0 1.7 53.0 4.5 54.0 6.8 55.0 70.7 56.0 100.0 57.0 8.8 58.0 7.1 59.0 15.2 60.0 35.0 61.0 1.7 69.0 24.7 70.0 1.2 71.0 1.6 72.0 4.0 73.0 14.8 74.0 23.2 82.0 4.9 83.0 15.3 84.0 10.4 85.0 8.8 86.0 1.4 87.0 11.2 99.0 2.0 100.0 90.2 101.0 11.4 102.0 2.3 128.0 22.7 129.0 7.5
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C6 H10 O4 0.040 g : 0.5 ml DMSO-d6 (S)-(+)-2-methylglutaric acid 
Assign. Shift(ppm)
A 12.1 B 2.349 C 2.22 D *1 1.766 E *1 1.585 F 1.061
Hz ppm Int.4838.89 12.108 119 949.72 2.377 76 942.57 2.359 136 935.61 2.342 141 928.65 2.324 87 897.70 2.247 164 896.23 2.243 166 890.74 2.229 214 889.09 2.225 356 882.13 2.208 205 881.21 2.205 203 724.06 1.812 39 716.36 1.793 96 710.32 1.778 75 708.85 1.774 96 702.44 1.758 124 695.48 1.741 101 687.61 1.721 45 649.69 1.626 51 642.73 1.609 88 641.08 1.605 62 636.14 1.592 109 634.67 1.589 85 627.71 1.571 94 622.22 1.557 57 621.30 1.555 53 613.97 1.537 32 427.69 1.071 1000 420.73 1.053 969
in DMSO-d6
KBr disc
nujol mull
