SEBACIC ACID MONOMETHYL ESTER(818-88-2) IR1
Product NameSEBACIC ACID MONOMETHYL ESTER
CAS818-88-2
Molecular FormulaC11H20O4
Molecular Weight216.27
InChIInChI=1S/C11H20O4/c1-15-11(14)9-7-5-3-2-4-6-8-10(12)13/h2-9H2,1H3,(H,12,13)
InChIKey OSYQOBUUFRGFNG-UHFFFAOYSA-N
SmilesC(OC)(=O)CCCCCCCCC(O)=O
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MassMS-IW-0817 methyl hydrogen sebacate C11H20O4 (Mass of molecular ion: 216)
Source Temperature: 200 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 4.5 18.0 3.4 27.0 3.4 28.0 1.0 29.0 5.9 31.0 1.2 39.0 3.8 41.0 18.3 42.0 4.5 43.0 26.7 44.0 1.5 45.0 3.1 53.0 1.9 54.0 2.2 55.0 51.7 56.0 5.4 57.0 5.2 59.0 19.5 60.0 1.1 67.0 9.4 68.0 4.3 69.0 25.1 70.0 5.0 71.0 2.4 73.0 6.7 74.0 68.8 75.0 4.7 79.0 6.1 80.0 4.6 81.0 11.1 82.0 5.2 83.0 33.5 84.0 50.3 85.0 4.5 87.0 24.8 88.0 3.2 91.0 1.3 93.0 3.8 94.0 4.2 95.0 7.6 96.0 10.7 97.0 49.3 98.0 74.3 99.0 5.7 100.0 1.0 101.0 9.6 102.0 1.0 104.0 1.0 106.0 1.5 107.0 8.1 109.0 3.2 110.0 8.2 111.0 9.9 112.0 7.9 113.0 2.2 114.0 3.3 115.0 8.7 116.0 1.1 119.0 1.8 120.0 4.3 121.0 14.7 122.0 2.7 123.0 2.9 124.0 14.0 125.0 100.0 126.0 9.1 127.0 2.2 129.0 1.5 130.0 1.5 131.0 1.0 137.0 3.2 138.0 47.3 139.0 22.0 140.0 2.3 142.0 3.5 143.0 1.2 144.0 6.4 148.0 8.6 149.0 5.9 151.0 1.3 154.0 1.3 156.0 3.2 157.0 48.9 158.0 5.0 165.0 1.5 166.0 47.5 167.0 8.1 170.0 8.4 171.0 2.8 180.0 1.5 185.0 1.8 198.0 5.4 199.0 58.3 200.0 7.4 231.0 1.6
400 MHz in CDCl3
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1H NMR 399.65 MHz C11 H20 O4 0.038 g : 0.5 ml CDCl3 methyl hydrogen sebacate 
Assign. Shift(ppm)
A 3.671 B *1 2.347 C *1 2.307 D 1.620 E 1.31
Hz ppm Int.1467.35 3.672 1000 945.69 2.367 90 938.18 2.348 165 929.75 2.327 154 922.06 2.308 197 914.55 2.289 133 657.93 1.647 52 650.97 1.629 91 646.03 1.617 87 644.01 1.612 85 639.07 1.600 54 523.12 1.309 363
in CDCl3
KBr disc
nujol mull
