Suberic acid(505-48-6) MS
Product NameSuberic acid
CAS505-48-6
Molecular FormulaC8H14O4
Molecular Weight174.19
InChIInChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
InChIKey TYFQFVWCELRYAO-UHFFFAOYSA-N
SmilesC(O)(=O)CCCCCCC(O)=O
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MassMS-NW-4770 suberic acid C8H14O4 (Mass of molecular ion: 174)
Source Temperature: 160 °C Sample Temperature: 120 °C Direct, 75 eV
15.0 2.5 17.0 1.0 18.0 5.6 26.0 2.4 27.0 27.9 28.0 10.2 29.0 21.0 30.0 1.2 31.0 6.1 38.0 1.1 39.0 18.2 40.0 3.3 41.0 59.9 42.0 14.6 43.0 31.2 44.0 1.4 45.0 19.6 51.0 1.3 53.0 4.8 54.0 6.1 55.0 57.4 56.0 9.8 57.0 4.5 58.0 3.8 59.0 7.7 60.0 79.1 61.0 3.3 66.0 1.0 67.0 8.8 68.0 30.0 69.0 94.4 70.0 6.5 71.0 5.0 73.0 36.1 74.0 5.9 79.0 2.1 81.0 3.8 82.0 9.8 83.0 10.3 84.0 15.0 85.0 2.5 86.0 1.6 87.0 11.6 93.0 1.7 94.0 1.4 95.0 1.2 96.0 6.4 97.0 81.7 98.0 5.9 99.0 3.6 100.0 22.2 101.0 4.0 109.0 2.1 110.0 23.0 111.0 4.0 112.0 2.3 113.0 2.9 114.0 3.3 115.0 36.0 116.0 2.5 128.0 11.2 129.0 1.2 130.0 1.0 137.0 1.8 138.0 100.0 139.0 8.8 157.0 3.2
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H14 O4 0.044 g : 0.5 ml DMSO-d6 suberic acid 
Assign. Shift(ppm)
A 11.96 B 2.190 C 1.487 D 1.267
Hz ppm Int.4780.64 11.963 99 888.91 2.225 32 888.54 2.224 31 882.68 2.209 514 875.35 2.191 1000 868.03 2.172 518 611.04 1.529 32 610.68 1.529 33 608.30 1.523 65 607.93 1.522 66 606.28 1.518 71 601.52 1.506 195 599.32 1.500 171 594.19 1.487 277 589.43 1.475 152 589.06 1.474 151 587.05 1.469 191 580.64 1.453 58 580.27 1.452 60 579.72 1.451 62 519.83 1.301 47 518.91 1.299 47 518.36 1.298 47 512.68 1.283 225 509.02 1.274 259 508.29 1.272 250 505.36 1.265 434 501.88 1.256 219 498.03 1.247 144
KBr disc
nujol mull
