4-Methylcatechol(452-86-8) MS
Product Name4-Methylcatechol
CAS452-86-8
Molecular FormulaC7H8O2
Molecular Weight124.14
InChIInChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
InChIKey ZBCATMYQYDCTIZ-UHFFFAOYSA-N
SmilesC1(O)=CC=C(C)C=C1O
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MassMS-NW-4773 4-methylpyrocatechol C7H8O2 (Mass of molecular ion: 124)
Source Temperature: 250 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 1.2 26.0 1.2 27.0 4.5 28.0 2.2 29.0 1.9 37.0 1.3 38.0 3.1 39.0 10.5 40.0 2.4 41.0 5.0 43.0 1.8 50.0 4.2 51.0 13.2 52.0 6.4 53.0 2.7 55.0 6.6 62.0 2.9 63.0 2.7 65.0 3.1 66.0 3.2 67.0 4.5 76.0 1.3 77.0 17.3 78.0 45.5 79.0 4.7 81.0 1.9 94.0 2.0 95.0 7.1 96.0 1.5 105.0 6.1 106.0 7.6 107.0 11.2 108.0 1.2 123.0 54.2 124.0 100.0 125.0 7.9
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H8 O2 0.046 g : 0.5 ml CDCl3 4-methylpyrocatechol 
Assign. Shift(ppm)
A 6.716 B 6.656 C 6.582 D 5.7 E 2.190
Hz ppm Int.607.38 6.782 99 599.25 6.692 281 597.94 6.677 99 597.31 6.670 141 596.69 6.663 152 595.94 6.655 198 595.31 6.648 210 594.75 6.641 139 592.50 6.616 168 591.88 6.609 160 591.25 6.602 92 590.63 6.595 93 589.94 6.588 84 584.63 6.528 50 584.00 6.521 53 583.31 6.514 34 582.69 6.507 39 582.13 6.500 37 509.19 5.686 78 196.25 2.192 1000 193.06 2.156 42
in CDCl3
KBr disc
nujol mull
