Furfuryl mercaptan(98-02-2) IR1
Product NameFurfuryl mercaptan
CAS98-02-2
Molecular FormulaC5H6OS
Molecular Weight114.17
InChIInChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2
InChIKey ZFFTZDQKIXPDAF-UHFFFAOYSA-N
SmilesO1C=CC=C1CS
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MassMS-NW-3749 (2-furyl)methanethiol C5H6OS (Mass of molecular ion: 114)
Source Temperature: 270 °C Sample Temperature: 180 °C Reservoir, 75 eV
26.0 1.9 27.0 13.7 29.0 2.3 33.0 1.2 34.0 1.1 37.0 1.3 38.0 2.3 39.0 4.8 41.0 1.5 45.0 9.1 47.0 1.4 50.0 3.8 51.0 7.0 52.0 5.8 53.0 45.4 54.0 2.4 58.0 1.7 59.0 1.3 69.0 1.0 81.0 100.0 82.0 6.0 85.0 2.2 113.0 1.1 114.0 21.7 115.0 1.5 116.0 1.1
90 MHz in CDCl3
parameter neat
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1H NMR 89.56 MHz C5 H6 O S 0.04 ml : 0.5 ml CDCl3 (2-furyl)methanethiol 
Assign. Shift(ppm)
A 7.331 B 6.289 C 6.164 D 3.726 E 1.90 J(A,B)=1.9HZ. J(A,C)=0.9HZ. J(B,C)=3.2HZ. J(D,E)=7.7HZ.
Hz ppm Int.658.00 7.348 582 657.13 7.338 601 656.13 7.327 635 655.25 7.317 626 566.13 6.322 322 564.25 6.301 316 562.94 6.286 516 561.06 6.265 506 559.31 6.246 50 558.69 6.239 48 557.88 6.230 46 555.44 6.202 36 554.44 6.191 229 553.63 6.182 553 552.81 6.173 568 552.06 6.165 249 551.19 6.155 163 550.44 6.147 347 549.63 6.138 340 548.81 6.128 154 338.13 3.776 760 330.06 3.686 914 327.31 3.655 42 177.13 1.978 826 169.56 1.894 1000 169.25 1.890 715 161.69 1.806 688 160.50 1.793 33
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1H NMR 300 MHz C5 H6 O S neat (2-furyl)methanethiol Parameter ppm Hz
D(A) 7.37 D(B) 6.29 D(C) 6.17 D(D) 3.66 D(E) 1.98 J(A,B) 1.91 J(A,C) 0.73 J(A,D) 0.0 J(A,E) 0.0 J(B,C) 3.25 J(B,D) 0.0 J(B,E) 0.0 J(C,D) 0.79 J(C,E) 0.0 J(D,E) 7.4 ABRAHAM,R.J. & BERNSTEIN,H.J. CAN.J.CHEM. 39, 905 (1961)
Hz ppm Int.2212.33 7.374 513 2211.62 7.372 543 2210.41 7.368 556 2209.76 7.366 530 1889.67 6.299 396 1887.76 6.293 420 1886.45 6.288 494 1884.53 6.282 466 1852.92 6.176 431 1852.21 6.174 438 1849.69 6.166 371 1848.99 6.163 368 1102.09 3.674 962 1101.38 3.671 952 1094.68 3.649 1000 1094.02 3.647 998 601.37 2.005 422 594.01 1.980 802 586.59 1.955 398
in CDCl3
liquid film
