N-HEPTYL PROPIONATE(2216-81-1) MS
Product NameN-HEPTYL PROPIONATE
CAS2216-81-1
Molecular FormulaC10H20O2
Molecular Weight172.26
InChIInChI=1S/C10H20O2/c1-3-5-6-7-8-9-12-10(11)4-2/h3-9H2,1-2H3
InChIKey BGYICJVBGZQOCY-UHFFFAOYSA-N
SmilesC(OCCCCCCC)(=O)CC
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MassMS-IW-3528 heptyl propionate C10H20O2 (Mass of molecular ion: 172)
Source Temperature: 210 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 10.1 28.0 4.5 29.0 35.4 31.0 1.9 39.0 5.1 40.0 1.1 41.0 23.6 42.0 14.3 43.0 20.1 44.0 1.0 53.0 1.3 54.0 3.6 55.0 28.7 56.0 54.7 57.0 100.0 58.0 4.2 67.0 1.2 68.0 6.0 69.0 26.7 70.0 49.8 71.0 3.7 72.0 2.3 74.0 3.0 75.0 55.8 76.0 1.9 83.0 6.1 85.0 1.2 87.0 5.8 97.0 4.3 98.0 32.4 99.0 2.8 101.0 1.3 112.0 1.2 113.0 2.1 115.0 1.9 130.0 1.4 143.0 1.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C10 H20 O2 0.05 ml : 0.5 ml CDCl3 heptyl propionate 
Assign. Shift(ppm)
A 4.066 B 2.319 C 1.623 D 1.36 to 1.31 E 1.29 F 1.139 G 0.887
Hz ppm Int.1631.84 4.084 276 1625.12 4.067 514 1618.29 4.050 290 938.35 2.348 169 930.66 2.329 460 923.10 2.310 475 915.53 2.291 183 663.21 1.660 30 656.25 1.643 91 649.17 1.625 129 641.97 1.607 110 635.13 1.590 44 546.02 1.367 59 544.19 1.362 68 536.50 1.343 165 532.47 1.333 204 531.74 1.331 199 528.32 1.322 239 526.12 1.317 232 523.07 1.309 169 520.63 1.303 208 519.65 1.301 211 518.55 1.298 204 516.48 1.293 269 514.77 1.289 268 510.86 1.279 180 462.89 1.159 610 460.45 1.153 42 458.01 1.147 38 455.32 1.140 1000 452.76 1.133 62 447.75 1.121 577 445.19 1.114 32 361.57 0.905 180 358.15 0.897 129 354.61 0.888 553 347.53 0.870 205
in CDCl3
liquid film
