myrmicacin(33044-91-6) MS
Product Namemyrmicacin
CAS33044-91-6
Molecular FormulaC10H20O3
Molecular Weight188.26
InChIInChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)
InChIKey FYSSBMZUBSBFJL-UHFFFAOYSA-N
SmilesC(O)(=O)CC(O)CCCCCCC
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MassMS-IW-7271 3-hydroxydecanoic acid C10H20O3 (Mass of molecular ion: 188)
Source Temperature: 130 °C Sample Temperature: 120 °C Direct, 75 eV
17.0 3.3 18.0 16.7 27.0 3.2 28.0 1.2 29.0 5.7 39.0 2.5 41.0 11.2 42.0 5.0 43.0 18.5 44.0 3.1 45.0 1.5 47.0 1.0 54.0 1.6 55.0 14.4 56.0 8.9 57.0 8.2 58.0 2.3 60.0 3.9 61.0 1.0 67.0 3.6 68.0 3.1 69.0 22.8 70.0 4.5 71.0 33.6 72.0 1.8 73.0 2.0 81.0 3.8 82.0 2.7 83.0 3.7 84.0 11.4 85.0 2.5 86.0 1.4 87.0 4.4 88.0 5.3 89.0 100.0 90.0 4.4 91.0 1.2 95.0 2.0 96.0 3.5 97.0 2.5 98.0 2.9 99.0 1.5 100.0 2.5 101.0 1.4 108.0 1.7 109.0 1.8 110.0 10.0 111.0 8.9 113.0 1.2 114.0 3.2 123.0 2.3 124.0 1.0 127.0 3.2 128.0 2.1 129.0 3.6 134.0 1.4 152.0 7.9 153.0 1.2 170.0 5.0
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C10 H20 O3 0.039 g : 0.5 ml DMSO-d6 3-hydroxydecanoic acid 
Assign. Shift(ppm)
A 12. B 4.6 C 3.79 D *1 2.279 E *1 2.224 F 1.35 G 1.25 J 0.861
Hz ppm Int.1520.65 3.805 79 1515.70 3.793 87 1513.14 3.787 83 1508.74 3.776 57 924.26 2.313 89 918.95 2.300 95 909.42 2.276 249 904.29 2.263 242 896.78 2.244 252 888.91 2.225 237 881.95 2.207 92 874.25 2.188 93 542.91 1.359 221 539.61 1.351 223 531.37 1.330 117 523.86 1.311 116 523.12 1.309 117 519.09 1.299 123 511.95 1.281 207 498.95 1.249 1000 351.31 0.880 267 344.54 0.863 828 337.58 0.845 323
in DMSO-d6
