5-sec-Butylpyrogallol(56707-65-4) IR2
Product Name5-sec-Butylpyrogallol
CAS56707-65-4
Molecular FormulaC10H14O3
Molecular Weight182.22
InChIInChI=1S/C10H14O3/c1-3-6(2)7-4-8(11)10(13)9(12)5-7/h4-6,11-13H,3H2,1-2H3
InChIKey HCJPMTKNALLGJE-UHFFFAOYSA-N
SmilesC1(O)=CC(C(C)CC)=CC(O)=C1O
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MassMS-IW-3535 5-sec-butylpyrogallol C10H14O3 (Mass of molecular ion: 182)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 2.6 29.0 2.1 39.0 4.1 41.0 2.7 43.0 2.9 50.0 1.3 51.0 3.8 52.0 1.8 53.0 3.9 55.0 4.8 63.0 1.4 65.0 2.1 67.0 1.2 69.0 1.4 75.0 1.7 77.0 6.7 78.0 3.5 79.0 4.6 81.0 1.1 89.0 1.2 91.0 2.2 105.0 1.6 106.0 1.0 107.0 13.1 108.0 1.7 109.0 1.0 115.0 2.2 121.0 1.8 123.0 1.2 125.0 1.7 126.0 2.2 127.0 3.7 135.0 7.7 139.0 7.8 149.0 1.1 152.0 2.5 153.0 100.0 154.0 9.7 155.0 1.1 167.0 4.4 173.0 1.4 182.0 23.8 183.0 2.6 209.0 5.8 210.0 1.0 238.0 1.1
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C10 H14 O3 0.030 g : 0.5 ml DMSO-d6 5-sec-butylpyrogallol 
Assign. Shift(ppm)
A 8.60 B 7.79 C 6.089 D 2.289 E 1.43 F 1.080 G 0.745
Hz ppm Int.3437.13 8.601 796 3114.14 7.793 317 2433.47 6.090 1000 925.78 2.317 45 918.82 2.300 88 911.62 2.282 93 904.79 2.264 52 586.67 1.468 34 583.50 1.461 30 579.59 1.451 96 576.05 1.442 99 572.39 1.433 121 568.60 1.423 142 565.67 1.416 101 561.16 1.405 101 558.96 1.399 40 558.47 1.398 40 555.05 1.389 36 553.96 1.387 35 435.30 1.090 660 428.34 1.072 645 305.18 0.764 335 297.85 0.746 713 290.41 0.727 309
in DMSO-d6
KBr disc
nujol mull
