Isochroman(493-05-0) MS
Product NameIsochroman
CAS493-05-0
Molecular FormulaC9H10O
Molecular Weight134.18
InChIInChI=1S/C9H10O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4H,5-7H2
InChIKey HEBMCVBCEDMUOF-UHFFFAOYSA-N
SmilesC1OCC2=CC=CC=C2C1
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MassMS-IW-9457 isochroman C9H10O (Mass of molecular ion: 134)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 4.8 28.0 1.2 29.0 1.3 38.0 1.5 39.0 7.9 50.0 5.9 51.0 14.6 52.0 5.1 53.0 2.1 55.0 2.8 62.0 1.7 63.0 5.1 65.0 3.3 74.0 2.3 75.0 2.0 76.0 2.5 77.0 22.3 78.0 20.2 79.0 11.3 89.0 2.2 90.0 1.9 91.0 7.0 92.0 1.0 102.0 3.4 103.0 20.9 104.0 100.0 105.0 42.4 106.0 10.0 115.0 3.6 118.0 2.3 133.0 28.8 134.0 50.6 135.0 4.9 148.0 1.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C9 H10 O 0.05 g : 0.5 ml CDCl3 isochroman 
Assign. Shift(ppm)
A 7.09 B 7.07 C 7.03 D 6.871 E 4.678 F 3.869 G 2.749 ASSIGNED BY C-H COSY.
Hz ppm Int.2839.97 7.107 36 2835.08 7.094 293 2834.59 7.093 310 2833.25 7.090 130 2832.64 7.088 173 2832.03 7.087 124 2830.32 7.082 378 2829.96 7.082 402 2828.00 7.077 213 2826.29 7.072 398 2825.32 7.070 433 2822.63 7.063 71 2820.68 7.058 88 2816.16 7.047 42 2814.58 7.043 43 2811.04 7.034 202 2810.67 7.033 209 2807.86 7.026 166 2806.64 7.023 197 2805.42 7.020 102 2804.81 7.019 88 2804.20 7.017 96 2803.59 7.016 84 2803.10 7.014 93 2802.12 7.012 124 2801.64 7.011 124 2751.10 6.884 164 2750.49 6.883 174 2748.78 6.878 112 2748.17 6.877 89 2747.56 6.875 95 2745.85 6.871 183 2745.36 6.870 171 2744.87 6.869 144 2742.07 6.862 154 2741.58 6.860 155 1870.61 4.681 730 1870.00 4.680 772 1552.25 3.885 604 1546.39 3.870 1000 1540.77 3.856 717 1105.35 2.766 213 1104.86 2.765 231 1098.88 2.750 430 1093.38 2.736 257
in CDCl3
liquid film
4880 A,200 M,powder
