Hexyl hexanoate(6378-65-0) MS
Product NameHexyl hexanoate
CAS6378-65-0
Molecular FormulaC12H24O2
Molecular Weight200.32
InChIInChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3
InChIKey NCDCLPBOMHPFCV-UHFFFAOYSA-N
SmilesC(OCCCCCC)(=O)CCCCC
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MassMS-IW-9444 hexyl hexanoate C12H24O2 (Mass of molecular ion: 200)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 12.5 28.0 4.4 29.0 18.8 31.0 1.0 39.0 6.7 40.0 1.5 41.0 30.8 42.0 23.7 43.0 100.0 44.0 3.9 45.0 1.9 53.0 1.6 54.0 2.2 55.0 29.9 56.0 57.0 57.0 10.2 58.0 1.1 59.0 1.0 60.0 12.5 61.0 19.6 67.0 1.1 68.0 1.0 69.0 22.1 70.0 4.1 71.0 23.3 72.0 1.6 73.0 11.8 74.0 1.4 75.0 1.8 83.0 4.0 84.0 57.9 85.0 10.3 87.0 7.7 89.0 3.9 97.0 1.3 98.0 1.3 99.0 58.8 100.0 4.1 101.0 1.6 116.0 4.4 117.0 67.3 118.0 4.6 129.0 1.9 144.0 1.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C12 H24 O2 0.05 ml : 0.5 ml CDCl3 hexyl hexanoate 
Assign. Shift(ppm)
A 4.062 B 2.291 C 1.62 D 1.32 E 0.898 F 0.893
Hz ppm Int.1630.25 4.080 383 1623.54 4.063 739 1616.82 4.046 396 923.34 2.311 380 915.89 2.292 580 911.87 2.282 30 908.20 2.273 398 530.40 1.328 429 529.30 1.325 457 527.59 1.321 732 525.63 1.316 527 523.68 1.311 715 520.39 1.303 484 373.90 0.936 33 373.66 0.935 33 365.84 0.916 426 364.01 0.911 396 358.89 0.899 1000 357.06 0.894 893 351.68 0.880 404 350.10 0.877 313
in CDCl3
liquid film
