4-HYDROXYBENZOIC ACID N-AMYL ESTER(6521-29-5) MS
Product Name4-HYDROXYBENZOIC ACID N-AMYL ESTER
CAS6521-29-5
Molecular FormulaC12H16O3
Molecular Weight208.25
InChIInChI=1S/C12H16O3/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8,13H,2-4,9H2,1H3
InChIKey ZNSSPLQZSUWFJT-UHFFFAOYSA-N
SmilesC(OCCCCC)(=O)C1=CC=C(O)C=C1
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MassMS-NW-1929 pentyl p-hydroxybenzoate C12H16O3 (Mass of molecular ion: 208)
Source Temperature: 240 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 2.8 27.0 4.0 28.0 1.4 29.0 4.7 38.0 1.2 39.0 9.9 41.0 6.9 42.0 6.4 43.0 4.9 44.0 1.2 53.0 1.4 55.0 5.8 63.0 2.4 64.0 2.1 65.0 14.6 66.0 1.1 69.0 1.4 70.0 4.8 92.0 2.2 93.0 13.3 94.0 1.7 95.0 1.8 120.0 1.4 121.0 94.1 122.0 8.6 138.0 100.0 139.0 25.0 140.0 2.2 208.0 5.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C12 H16 O3 0.046 g : 0.5 ml CDCl3 pentyl p-hydroxybenzoate 
Assign. Shift(ppm)
A 7.95 B 7.26 C 6.91 D 4.295 E 1.76 F 1.61 to 1.15 G 0.93
Hz ppm Int.719.31 8.032 68 716.63 8.002 718 714.56 7.979 222 709.88 7.927 218 707.75 7.903 879 705.13 7.874 112 650.25 7.261 550 625.69 6.987 102 623.06 6.957 1000 620.94 6.934 266 616.25 6.881 220 614.13 6.858 816 611.50 6.828 94 391.63 4.373 314 385.25 4.302 818 378.75 4.230 446 164.38 1.836 121 163.69 1.828 100 162.81 1.818 93 162.13 1.811 95 161.50 1.804 94 160.81 1.796 82 157.69 1.761 206 155.31 1.735 115 153.56 1.715 105 153.06 1.710 106 151.56 1.693 162 151.25 1.689 161 148.88 1.663 93 147.38 1.646 64 147.25 1.645 64 146.81 1.640 64 146.06 1.631 64 145.31 1.623 78 144.50 1.614 71 143.75 1.606 64 143.19 1.599 66 142.81 1.595 64 139.50 1.558 79 133.75 1.494 178 129.44 1.446 292 126.69 1.415 408 125.44 1.401 283 124.25 1.388 323 123.19 1.376 354 122.13 1.364 364 119.56 1.335 270 118.88 1.328 292 117.44 1.312 142 116.00 1.296 132 113.75 1.271 78 113.38 1.266 77 113.06 1.263 77 112.38 1.255 79 112.06 1.252 82 88.63 0.990 278 87.00 0.972 192 86.31 0.964 189 82.19 0.918 762 78.44 0.876 144 77.75 0.869 153 76.25 0.852 156 74.94 0.837 114 73.50 0.821 67 72.56 0.811 63
in CDCl3
KBr disc
nujol mull
