γ-Valerolactone(108-29-2) IR1
Product Nameγ-Valerolactone
CAS108-29-2
Molecular FormulaC5H8O2
Molecular Weight100.12
InChIInChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3
InChIKey GAEKPEKOJKCEMS-UHFFFAOYSA-N
SmilesO1C(C)CCC1=O
-
MassMS-NW-1491 gamma-valerolactone C5H8O2 (Mass of molecular ion: 100)
Source Temperature: 260 °C Sample Temperature: 170 °C Reservoir, 75 eV
14.0 2.6 15.0 7.7 18.0 1.7 25.0 1.1 26.0 13.2 27.0 37.5 28.0 92.5 29.0 64.2 30.0 1.4 31.0 1.3 37.0 1.7 38.0 2.7 39.0 18.0 40.0 4.5 41.0 70.2 42.0 7.5 43.0 47.8 44.0 4.8 45.0 7.6 50.0 2.7 51.0 2.1 53.0 2.5 54.0 1.8 55.0 10.3 56.0 100.0 57.0 15.9 71.0 2.0 85.0 69.9 86.0 3.2 99.0 4.5 100.0 5.6
400 MHz in CDCl3
90 MHz in CDCl3
-
1H NMR 399.65 MHz C5 H8 O2 0.05 ml : 0.5 ml CDCl3 gamma-valerolactone 
Assign. Shift(ppm)
A 4.664 B *1 2.56 C *1 2.55 D *2 2.394 E *2 1.852 F 1.414 J(A,D)=6.3 HZ. J(A,E)=7.9 HZ. J(D,E)=12.7 HZ
Hz ppm Int.1873.78 4.689 87 1872.07 4.685 37 1867.43 4.673 130 1865.84 4.669 100 1861.08 4.657 95 1859.50 4.653 134 1854.86 4.642 31 1853.15 4.637 89 1029.54 2.577 203 1028.69 2.574 194 1022.34 2.559 408 1020.02 2.553 224 1019.41 2.551 216 1012.94 2.535 366 972.41 2.434 61 966.06 2.418 108 965.21 2.416 63 959.72 2.402 110 958.86 2.400 95 953.37 2.386 119 952.51 2.384 99 946.90 2.370 67 946.17 2.368 98 939.70 2.352 44 758.79 1.899 58 750.98 1.880 65 749.51 1.876 92 746.22 1.868 57 741.58 1.856 92 739.99 1.852 67 738.28 1.848 64 736.82 1.844 89 732.06 1.832 53 728.88 1.824 84 727.42 1.821 53 719.36 1.800 44 567.99 1.422 1000 561.77 1.406 924
-
1H NMR 89.56 MHz C5 H8 O2 0.04 ml : 0.5 ml CDCl3 gamma-valerolactone Assign. Shift(ppm)
A 4.64 B 2.68 to 2.43 C *1 2.39 D *1 1.84 E 1.413
Hz ppm Int.426.38 4.761 53 420.19 4.692 83 418.69 4.675 40 413.94 4.622 60 412.44 4.606 55 406.19 4.536 35 238.13 2.659 77 236.00 2.636 80 231.44 2.585 86 230.94 2.579 101 230.06 2.569 194 227.31 2.539 31 226.25 2.527 60 223.88 2.500 180 223.06 2.491 300 221.94 2.479 160 221.25 2.471 181 220.69 2.465 129 219.06 2.446 33 216.50 2.418 35 214.94 2.400 70 209.31 2.338 93 208.13 2.324 52 203.31 2.271 47 202.19 2.258 50 173.81 1.941 96 170.81 1.908 41 170.06 1.899 46 166.06 1.855 55 164.06 1.832 66 162.31 1.813 45 160.38 1.791 30 155.94 1.742 42 152.88 1.708 41 143.94 1.608 32 129.69 1.449 1000 123.44 1.379 947
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
