1,7-HEPTANEDIOL DIACETATE(52819-34-8) MS
Product Name1,7-HEPTANEDIOL DIACETATE
CAS52819-34-8
Molecular FormulaC11H20O4
Molecular Weight216.27
InChIInChI=1S/C11H20O4/c1-10(12)14-8-6-4-3-5-7-9-15-11(2)13/h3-9H2,1-2H3
InChIKey MABSJAOVZMJMDT-UHFFFAOYSA-N
SmilesC(OC(=O)C)CCCCCCOC(=O)C
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MassMS-IW-7195 heptamethylene diacetate C11H20O4 (Mass of molecular ion: 216)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
14.0 3.8 15.0 4.5 27.0 5.1 28.0 3.5 29.0 7.6 31.0 1.6 39.0 7.7 40.0 1.9 41.0 20.4 42.0 15.6 43.0 100.0 44.0 5.3 45.0 3.3 53.0 4.9 54.0 39.8 55.0 46.8 56.0 14.2 57.0 4.5 58.0 3.0 60.0 2.2 61.0 23.1 65.0 1.4 66.0 7.8 67.0 64.2 68.0 90.7 69.0 20.3 70.0 2.4 71.0 7.0 72.0 1.5 73.0 8.9 77.0 1.4 79.0 4.6 80.0 1.8 81.0 47.0 82.0 4.1 83.0 2.4 84.0 6.0 85.0 3.2 86.0 1.9 87.0 1.9 91.0 1.5 93.0 1.3 94.0 1.8 95.0 16.0 96.0 48.2 97.0 8.6 98.0 5.4 99.0 1.0 100.0 2.0 101.0 2.1 103.0 1.2 111.0 1.3 113.0 7.5 114.0 2.6 115.0 1.0 126.0 1.7 128.0 1.5 129.0 3.3 173.0 1.5
400 MHz in CDCl3
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1H NMR 399.65 MHz C11 H20 O4 0.05 ml : 0.5 ml CDCl3 heptamethylene diacetate 
Assign. Shift(ppm)
A 4.056 B 2.045 C 1.625 D 1.36
Hz ppm Int.1627.69 4.073 235 1620.97 4.056 429 1614.26 4.040 235 817.38 2.046 1000 657.96 1.647 74 651.12 1.630 115 644.29 1.613 90 638.67 1.599 29 637.57 1.596 32 553.59 1.386 63 544.43 1.363 288 540.41 1.353 144
in CDCl3
liquid film
