1,5-Diacetoxypentane(6963-44-6) MS
Product Name1,5-Diacetoxypentane
CAS6963-44-6
Molecular FormulaC9H16O4
Molecular Weight188.22
InChIInChI=1S/C9H16O4/c1-8(10)12-6-4-3-5-7-13-9(2)11/h3-7H2,1-2H3
InChIKey PIJBVCVBCQOWMM-UHFFFAOYSA-N
SmilesC(OC(=O)C)CCCCOC(=O)C
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MassMS-IW-7603 pentamethylene diacetate C9H16O4 (Mass of molecular ion: 188)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
14.0 3.4 15.0 5.1 18.0 3.2 27.0 3.8 28.0 3.2 29.0 4.7 31.0 1.6 39.0 6.4 40.0 3.9 41.0 19.9 42.0 13.8 43.0 98.0 44.0 6.3 45.0 4.0 53.0 7.2 54.0 1.4 55.0 6.3 56.0 22.7 57.0 4.6 58.0 5.2 59.0 1.1 60.0 3.3 61.0 16.4 65.0 1.3 66.0 1.3 67.0 36.7 68.0 100.0 69.0 16.9 70.0 3.3 71.0 3.6 73.0 8.1 83.0 1.6 84.0 1.5 85.0 14.5 86.0 14.6 87.0 2.3 88.0 1.8 98.0 5.5 100.0 2.3 101.0 5.3 103.0 3.0 128.0 2.5
400 MHz in CDCl3
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1H NMR 399.65 MHz C9 H16 O4 0.05 ml : 0.5 ml CDCl3 pentamethylene diacetate 
Assign. Shift(ppm)
A 4.072 B 2.050 C 1.666 D 1.438
Hz ppm Int.1634.16 4.089 152 1627.56 4.073 308 1620.97 4.056 172 819.58 2.051 1000 681.64 1.706 32 674.44 1.688 83 671.63 1.681 26 667.60 1.671 101 662.35 1.658 33 659.42 1.650 106 652.83 1.634 49 582.76 1.459 28 580.08 1.452 42 578.98 1.449 36 576.17 1.442 25 572.75 1.434 66 570.43 1.428 28 567.38 1.420 24 563.60 1.411 27
in CDCl3
liquid film
