ALPHA-HEXYL-GAMMA-BUTYROLACTONE(18436-37-8) MS
Product NameALPHA-HEXYL-GAMMA-BUTYROLACTONE
CAS18436-37-8
Molecular FormulaC10H18O2
Molecular Weight170.25
InChIInChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-12-10(9)11/h9H,2-8H2,1H3
InChIKey IBVDLVUXSDSVQF-UHFFFAOYSA-N
SmilesO1CCC(CCCCCC)C1=O
-
MassMS-IW-3485 alpha-hexyl-gamma-butyrolactone C10H18O2 (Mass of molecular ion: 170)
Source Temperature: 210 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 6.2 28.0 1.2 29.0 8.2 39.0 5.9 40.0 1.2 41.0 17.0 42.0 8.7 43.0 12.2 53.0 2.4 54.0 1.9 55.0 19.5 56.0 6.8 57.0 2.4 58.0 5.5 67.0 1.8 68.0 1.4 69.0 5.1 70.0 3.3 81.0 2.7 83.0 1.5 84.0 1.0 85.0 6.5 86.0 100.0 87.0 5.6 99.0 41.7 100.0 3.2 170.0 1.2
400 MHz in CDCl3
-
1H NMR 399.65 MHz C10 H18 O2 0.05 ml : 0.5 ml CDCl3 alpha-hexyl-gamma-butyrolactone 
Assign. Shift(ppm)
A *1 4.335 B *1 4.194 C 2.518 D *2 2.409 E *2 1.942 F *3 1.87 G *3 1.45 J 1.39 K 1.34 L 1.30 M 0.886 ASSIGNED BY CH-COSY
Hz ppm Int.1743.65 4.363 137 1740.72 4.356 142 1734.86 4.341 268 1731.81 4.334 264 1726.07 4.319 197 1723.14 4.312 191 1688.48 4.225 217 1681.64 4.208 240 1678.96 4.202 290 1672.24 4.185 299 1669.80 4.179 178 1663.21 4.162 167 1023.80 2.562 34 1019.04 2.550 67 1015.14 2.541 75 1013.92 2.538 65 1010.38 2.529 156 1009.28 2.526 112 1006.47 2.519 69 1005.13 2.516 87 1001.59 2.507 119 1000.49 2.504 163 996.58 2.494 50 991.82 2.482 92 977.54 2.446 113 974.61 2.439 112 970.83 2.430 117 968.75 2.424 86 967.90 2.422 120 965.21 2.416 136 962.16 2.408 177 958.37 2.399 133 956.30 2.393 103 955.44 2.391 121 953.37 2.386 91 949.58 2.377 85 946.66 2.369 79 796.14 1.993 95 787.60 1.971 119 786.50 1.968 161 783.69 1.961 89 777.95 1.947 155 776.73 1.944 122 775.15 1.940 111 774.17 1.938 149 768.19 1.923 95 765.50 1.916 147 764.28 1.913 124 757.81 1.897 75 755.74 1.892 115 753.30 1.885 65 751.71 1.881 77 749.51 1.876 85 746.83 1.869 97 744.87 1.864 113 742.92 1.859 86 738.04 1.847 74 593.87 1.486 37 586.91 1.469 83 579.22 1.450 103 570.43 1.428 119 566.41 1.418 180 562.38 1.408 255 557.86 1.396 202 556.64 1.393 200 555.18 1.390 179 549.19 1.375 193 543.33 1.360 178 541.63 1.356 164 537.23 1.345 193 536.13 1.342 189 532.71 1.333 248 531.74 1.331 245 521.61 1.306 511 518.68 1.298 697 361.21 0.904 321 359.38 0.900 265 354.49 0.888 1000 347.41 0.870 359
in CDCl3
liquid film
