2,3-Butanedithiol(4532-64-3) IR1
Product Name2,3-Butanedithiol
CAS4532-64-3
Molecular FormulaC4H10S2
Molecular Weight122.25
InChIInChI=1S/C4H10S2/c1-3(5)4(2)6/h3-6H,1-2H3
InChIKey TWWSEEHCVDRRRI-UHFFFAOYSA-N
SmilesCC(S)C(S)C
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MassMS-NW-9309 2,3-butanedithiol C4H10S2 (Mass of molecular ion: 122)
Source Temperature: 240 °C Sample Temperature: 150 °C Reservoir, 75 eV
26.0 1.1 27.0 13.5 28.0 2.7 29.0 11.7 32.0 1.1 33.0 1.6 34.0 3.3 35.0 9.5 39.0 9.8 41.0 8.4 43.0 1.2 44.0 1.2 45.0 14.6 46.0 1.7 47.0 11.1 50.0 1.2 51.0 1.5 53.0 6.0 54.0 2.3 55.0 64.0 56.0 6.7 57.0 1.2 58.0 4.1 59.0 18.9 60.0 38.6 61.0 100.0 62.0 7.4 63.0 6.8 71.0 2.0 73.0 5.3 76.0 1.1 87.0 1.1 88.0 21.9 89.0 42.7 90.0 3.1 91.0 1.9 122.0 37.8 123.0 2.3 124.0 3.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C4 H10 S2 0.05 ml : 0.5 ml CDCl3 2,3-butanedithiol 
Assign. Shift(ppm)
A 3.11 A 3.07 B 1.747 B 1.640 C 1.382 C 1.370 OPTICAL ISOMERS
Hz ppm Int.1250.98 3.131 53 1248.90 3.125 68 1247.19 3.121 48 1245.85 3.118 127 1244.26 3.114 136 1242.92 3.111 106 1241.94 3.108 101 1240.36 3.104 172 1239.01 3.101 257 1237.55 3.097 140 1236.08 3.093 108 1234.99 3.091 135 1233.52 3.087 250 1229.00 3.076 102 1228.27 3.074 102 1227.29 3.071 161 1224.61 3.065 68 1223.63 3.062 88 1222.29 3.059 55 1220.70 3.055 67 1216.92 3.045 41 704.96 1.764 47 701.90 1.757 240 694.82 1.739 234 692.02 1.732 54 661.50 1.656 72 659.18 1.650 323 651.73 1.631 314 649.41 1.625 82 569.09 1.424 30 565.80 1.416 55 557.98 1.397 270 555.91 1.391 1000 550.90 1.379 864 549.07 1.374 979 545.65 1.366 411 544.43 1.363 709 544.07 1.362 715 541.26 1.355 216 535.64 1.341 78 534.55 1.338 72 534.06 1.337 72 531.74 1.331 49 528.93 1.324 40 526.25 1.317 34
in CDCl3
liquid film
