BEHENIC ACID METHYL ESTER(929-77-1) IR1
Product NameBEHENIC ACID METHYL ESTER
CAS929-77-1
Molecular FormulaC23H46O2
Molecular Weight354.61
InChIInChI=1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3
InChIKey QSQLTHHMFHEFIY-UHFFFAOYSA-N
SmilesC(OC)(=O)CCCCCCCCCCCCCCCCCCCCC
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MassMS-NW-7430 methyl docosanoate C23H46O2 (Mass of molecular ion: 354)
Source Temperature: 180 °C Sample Temperature: 140 °C Direct, 75 eV
15.0 2.6 17.0 4.0 18.0 18.1 27.0 3.7 28.0 1.4 29.0 14.0 39.0 2.3 41.0 26.3 42.0 5.4 43.0 47.2 44.0 1.7 45.0 1.1 53.0 1.2 54.0 2.3 55.0 28.3 56.0 6.7 57.0 29.3 58.0 1.6 59.0 4.5 67.0 3.9 68.0 2.0 69.0 17.6 70.0 3.6 71.0 10.7 73.0 1.7 74.0 100.0 75.0 32.4 76.0 1.8 81.0 3.6 82.0 1.8 83.0 11.2 84.0 3.4 85.0 5.4 87.0 62.7 88.0 5.6 95.0 2.8 96.0 1.3 97.0 7.9 98.0 3.5 99.0 1.4 101.0 5.9 109.0 1.6 111.0 3.3 112.0 1.0 115.0 2.1 116.0 1.2 125.0 2.0 129.0 6.4 130.0 2.7 139.0 1.0 143.0 18.2 144.0 2.1 157.0 1.7 171.0 1.1 185.0 2.5 199.0 4.8 213.0 1.2 241.0 1.0 255.0 3.2 269.0 1.5 297.0 1.0 311.0 6.0 312.0 1.5 323.0 2.7 325.0 1.2 354.0 22.0 355.0 5.6
400 MHz in CDCl3
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1H NMR 399.65 MHz C23 H46 O2 0.041 g : 0.5 ml CDCl3 methyl docosanoate 
Assign. Shift(ppm)
A 3.665 B 2.301 C 1.62 D 1.30 E 1.25 F 0.862
Hz ppm Int.1464.72 3.666 451 927.12 2.320 55 919.68 2.302 89 911.99 2.282 63 646.61 1.618 28 526.86 1.319 28 512.94 1.284 114 501.22 1.255 1000 358.52 0.898 48 351.81 0.881 155 344.73 0.863 59
in CDCl3
KBr disc
nujol mull
