Butyl stearate (123-95-5) 13C NMR
Product NameButyl stearate
CAS123-95-5
Molecular FormulaC22H44O2
Molecular Weight340.58
InChIInChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3
InChIKey ULBTUVJTXULMLP-UHFFFAOYSA-N
SmilesC(OCCCC)(=O)CCCCCCCCCCCCCCCCC
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MassMS-NW-5517 butyl octadecanoate C22H44O2 (Mass of molecular ion: 340)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
18.0 1.7 27.0 6.0 28.0 3.8 29.0 20.0 31.0 1.6 39.0 3.6 41.0 31.8 42.0 6.3 43.0 36.5 44.0 1.5 45.0 1.0 53.0 1.6 54.0 2.7 55.0 24.1 56.0 100.0 57.0 51.8 58.0 2.7 59.0 1.1 60.0 21.7 61.0 15.0 67.0 4.1 68.0 3.0 69.0 14.3 70.0 5.0 71.0 16.1 72.0 1.2 73.0 24.5 74.0 2.9 79.0 1.0 81.0 3.9 82.0 3.0 83.0 11.1 84.0 6.7 85.0 9.6 86.0 1.0 87.0 4.8 95.0 3.8 96.0 2.3 97.0 8.6 98.0 12.3 99.0 3.0 101.0 6.6 102.0 1.2 109.0 2.3 110.0 1.1 111.0 5.0 112.0 3.2 113.0 1.6 115.0 4.3 116.0 11.6 117.0 6.1 121.0 1.0 123.0 1.3 125.0 2.5 127.0 1.0 129.0 18.2 130.0 2.0 139.0 1.6 143.0 2.3 153.0 1.0 157.0 1.8 171.0 3.0 185.0 5.9 186.0 1.0 199.0 1.5 213.0 2.8 227.0 1.7 229.0 1.2 239.0 8.2 240.0 1.6 241.0 3.2 255.0 1.0 256.0 4.2 257.0 12.9 258.0 2.4 267.0 7.9 268.0 1.7 284.0 4.5 285.0 12.7 286.0 2.6 312.0 2.7 340.0 4.0 341.0 1.1
90 MHz in CDCl3
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1H NMR 89.56 MHz C22 H44 O2 0.04 ml : 0.5 ml CDCl3 butyl octadecanoate 
Assign. Shift(ppm)
A 4.068 B 2.29 C 1.73 to 1.33 D 1.26 E 0.93 F 0.88
Hz ppm Int.364.38 4.069 60 357.94 3.997 30 205.13 2.291 30 118.56 1.324 39 112.69 1.259 1000 90.06 1.006 31 89.44 0.999 31 83.56 0.934 85 82.00 0.916 33 78.81 0.880 58
in CDCl3
CCl4 solution
liquid film
