MCPB(94-81-5) MS
Molecular FormulaC11H13ClO3
Molecular Weight228.67
InChIInChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKey LLWADFLAOKUBDR-UHFFFAOYSA-N
SmilesC(O)(=O)CCCOC1=CC=C(Cl)C=C1C
-
MassMS-NW-9973 4-(4-chloro-2-methylphenoxy)butyric acid C11H13ClO3 (Mass of molecular ion: 228)
Source Temperature: 170 °C Sample Temperature: 110 °C Direct, 75 eV
17.0 1.2 18.0 6.8 27.0 3.7 28.0 1.5 31.0 1.1 39.0 3.9 41.0 8.1 42.0 1.3 43.0 21.4 44.0 1.1 45.0 13.4 50.0 1.2 51.0 5.0 52.0 1.3 63.0 2.7 69.0 3.1 73.0 1.1 75.0 1.2 77.0 13.9 78.0 2.7 79.0 3.4 85.0 1.3 87.0 24.4 88.0 1.1 89.0 5.0 90.0 1.2 99.0 1.4 107.0 40.4 108.0 5.5 113.0 1.3 125.0 2.9 127.0 1.2 141.0 3.4 142.0 100.0 143.0 8.9 144.0 32.7 145.0 2.6 155.0 1.0 162.0 3.5 164.0 2.2 228.0 14.2 229.0 1.7 230.0 4.7
90 MHz in CDCl3
-
1H NMR 89.56 MHz C11 H13 Cl O3 0.039 g : 0.5 ml CDCl3 4-(4-chloro-2-methylphenoxy)butyric acid 
Assign. Shift(ppm)
A 11.4 B 7.09 C 7.08 D 6.70 E 3.976 F 2.586 G 2.169 J 2.13 CONFIRMED BY LAOCN PROGRAM
Hz ppm Int.1025.31 11.449 44 639.76 7.144 47 637.19 7.115 155 635.91 7.101 181 635.23 7.093 176 633.69 7.076 179 633.09 7.069 181 630.96 7.046 172 628.31 7.016 82 603.10 6.735 189 598.66 6.685 54 593.70 6.630 115 362.13 4.044 168 360.08 4.021 51 356.24 3.978 340 353.08 3.943 49 352.73 3.939 52 350.43 3.913 181 240.28 2.683 81 239.17 2.671 85 237.04 2.647 46 232.17 2.593 241 229.86 2.567 60 229.26 2.560 59 228.32 2.550 60 225.76 2.521 174 203.71 2.275 67 202.69 2.264 71 201.57 2.251 59 196.88 2.199 256 194.31 2.170 1000 191.15 2.135 210 186.88 2.087 53 185.00 2.066 91
in CDCl3
KBr disc
nujol mull
