3-Methylbenzyl alcohol(587-03-1) MS
Product Name3-Methylbenzyl alcohol
CAS587-03-1
Molecular FormulaC8H10O
Molecular Weight122.16
InChIInChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3
InChIKey JJCKHVUTVOPLBV-UHFFFAOYSA-N
SmilesC1(CO)=CC=CC(C)=C1
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MassMS-NW-5461 3-methylbenzyl alcohol C8H10O (Mass of molecular ion: 122)
Source Temperature: 250 °C Sample Temperature: 190 °C Reservoir, 75 eV
18.0 1.7 27.0 6.4 28.0 2.8 29.0 3.1 31.0 3.1 37.0 1.4 38.0 3.2 39.0 18.3 40.0 2.0 41.0 5.1 43.0 1.4 45.0 1.1 50.0 6.0 51.0 13.3 52.0 3.9 53.0 4.4 55.0 1.1 60.0 6.8 60.5 1.8 61.0 1.6 62.0 4.3 63.0 9.7 64.0 2.4 65.0 17.5 66.0 2.0 74.0 1.8 75.0 1.4 76.0 1.2 77.0 47.7 78.0 11.9 79.0 50.6 80.0 3.7 89.0 4.7 90.0 1.9 91.0 50.3 92.0 6.0 93.0 54.5 94.0 5.1 102.0 1.4 103.0 7.4 104.0 16.6 105.0 13.7 106.0 2.8 107.0 80.4 108.0 6.5 119.0 5.4 120.0 2.7 121.0 19.3 122.0 100.0 123.0 9.5
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H10 O 0.04 ml : 0.5 ml CDCl3 3-methylbenzyl alcohol 
Assign. Shift(ppm)
A 7.37 to 6.99 B 4.625 C 2.349 D 1.82
Hz ppm Int.650.50 7.264 30 649.63 7.254 87 648.13 7.237 117 645.94 7.213 48 644.94 7.202 70 643.25 7.183 386 642.25 7.172 269 641.63 7.165 312 641.13 7.159 363 640.63 7.154 288 639.38 7.140 161 638.81 7.133 153 636.75 7.110 77 636.13 7.103 69 635.50 7.096 57 635.00 7.091 50 634.38 7.084 37 631.06 7.047 30 630.69 7.043 33 414.25 4.626 567 210.69 2.353 808 210.13 2.347 784 162.69 1.817 1000
in CDCl3
liquid film
4880 A,200 M,liquid
