L-ETHIONINE(13073-35-3) IR2
Product NameL-ETHIONINE
CAS13073-35-3
Molecular FormulaC6H13NO2S
Molecular Weight163.24
InChIInChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
InChIKey GGLZPLKKBSSKCX-YFKPBYRVSA-N
SmilesC(O)(=O)[C@H](CCSCC)N
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MassMS-NW-9321 S-ethyl-L-homocysteine C6H13NO2S (Mass of molecular ion: 163)
Source Temperature: 180 °C Sample Temperature: 150 °C Direct, 75 eV
17.0 2.4 18.0 13.1 26.0 1.7 27.0 10.7 28.0 25.2 29.0 18.7 30.0 7.3 34.0 1.4 35.0 4.3 39.0 1.8 41.0 10.1 42.0 8.4 43.0 6.6 44.0 5.7 45.0 7.6 46.0 4.7 47.0 30.6 48.0 1.9 49.0 1.5 54.0 5.2 55.0 39.7 56.0 55.7 57.0 17.3 58.0 10.0 59.0 6.2 60.0 3.8 61.0 38.8 62.0 9.0 63.0 2.2 67.0 1.4 70.0 3.5 73.0 3.0 74.0 49.0 75.0 100.0 76.0 5.8 77.0 4.0 83.0 58.9 84.0 4.9 85.0 1.7 86.0 5.3 87.0 3.1 88.0 12.9 89.0 27.7 90.0 3.6 91.0 2.2 99.0 2.8 100.0 4.6 101.0 40.6 102.0 3.6 103.0 8.4 116.0 47.8 117.0 5.7 118.0 18.3 119.0 1.5 128.0 6.3 134.0 4.3 145.0 55.4 146.0 8.9 147.0 3.7 163.0 42.9 164.0 7.2 165.0 2.5
90 MHz in D2O
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1H NMR 89.56 MHz C6 H13 N O2 S saturated in D2O S-ethyl-L-homocysteine 
Assign. Shift(ppm)
B 3.850 C 2.67 D 2.62 E 2.28 to 2.00 F 1.242 THE SOLVENT SIGNAL REMOVED.
Hz ppm Int.351.38 3.924 152 345.50 3.858 231 345.06 3.853 229 339.06 3.786 195 249.13 2.782 136 247.94 2.769 134 246.06 2.748 134 245.50 2.742 145 244.50 2.731 66 243.94 2.724 64 241.06 2.692 392 238.19 2.660 496 236.19 2.638 80 235.50 2.630 78 233.75 2.610 302 233.19 2.604 338 231.38 2.584 348 230.75 2.577 561 228.25 2.549 58 223.94 2.501 176 223.31 2.494 199 202.56 2.262 203 200.00 2.234 71 197.06 2.201 208 195.69 2.186 173 194.75 2.175 136 194.44 2.172 147 193.75 2.164 141 192.31 2.148 67 191.13 2.135 118 189.63 2.118 122 188.56 2.106 133 188.06 2.100 162 182.69 2.040 83 180.06 2.011 73 118.56 1.324 550 111.38 1.244 1000 111.00 1.240 955 108.44 1.211 61 108.13 1.208 57 103.81 1.160 433
KBr disc
nujol mull
