3-OXOENANTHIC ACID ETHYL ESTER(7737-62-4) MS
Product Name3-OXOENANTHIC ACID ETHYL ESTER
CAS7737-62-4
Molecular FormulaC9H16O3
Molecular Weight172.22
InChIInChI=1S/C9H16O3/c1-3-5-6-8(10)7-9(11)12-4-2/h3-7H2,1-2H3
InChIKey UKRVECBFDMVBPU-UHFFFAOYSA-N
SmilesC(OCC)(=O)CC(=O)CCCC
-
MassMS-IW-2204 ethyl 3-oxoheptanoate C9H16O3 (Mass of molecular ion: 172)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
15.0 2.0 26.0 1.7 27.0 17.6 28.0 6.2 29.0 66.8 30.0 1.8 31.0 8.4 39.0 6.9 40.0 1.8 41.0 30.7 42.0 12.3 43.0 42.4 44.0 2.7 45.0 7.4 46.0 1.6 53.0 1.7 55.0 12.3 56.0 13.1 57.0 86.8 58.0 11.7 59.0 1.0 60.0 8.7 61.0 3.8 69.0 11.8 70.0 3.9 71.0 1.9 73.0 2.7 83.0 3.2 84.0 38.6 85.0 100.0 86.0 6.7 87.0 15.4 88.0 38.6 89.0 2.0 97.0 6.3 98.0 1.6 102.0 10.4 103.0 1.0 115.0 20.5 116.0 1.2 127.0 7.3 130.0 55.4 131.0 4.1 143.0 8.9 157.0 2.5 172.0 7.3 173.0 1.2
400 MHz in CDCl3
-
1H NMR 399.65 MHz C9 H16 O3 0.05 ml : 0.5 ml CDCl3 ethyl 3-oxoheptanoate 
Assign. Shift(ppm)
A 4.189 B 3.445 C 2.552 D 1.577 E 1.34 F 1.278 G 0.909
Hz ppm Int.1685.18 4.217 175 1677.98 4.199 498 1670.78 4.181 520 1663.70 4.163 195 1376.83 3.446 879 1027.59 2.572 229 1020.26 2.553 376 1012.94 2.535 258 646.24 1.618 60 638.92 1.599 175 636.60 1.593 55 631.35 1.580 207 629.15 1.575 92 623.90 1.562 154 621.83 1.556 62 616.33 1.543 87 550.17 1.377 45 544.43 1.363 36 542.72 1.358 121 541.26 1.355 46 536.87 1.344 85 535.03 1.339 161 529.54 1.326 86 527.59 1.321 174 522.34 1.307 44 517.94 1.296 586 515.38 1.290 30 514.65 1.288 30 510.74 1.278 1000 508.30 1.272 45 503.66 1.261 605 370.48 0.928 418 363.16 0.909 798 355.83 0.891 380
in CDCl3
liquid film
