2-Ethyl-2-(acetoxymethyl)-1,3-propanediol diacetate(10441-87-9) 1H NMR
Product Name2-Ethyl-2-(acetoxymethyl)-1,3-propanediol diacetate
CAS10441-87-9
Molecular FormulaC12H20O6
Molecular Weight260.28
InChIInChI=1S/C12H20O6/c1-5-12(6-16-9(2)13,7-17-10(3)14)8-18-11(4)15/h5-8H2,1-4H3
InChIKey YTKGRNLQFINUJR-UHFFFAOYSA-N
SmilesC(OC(=O)C)C(COC(C)=O)(CC)COC(=O)C
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MassMS-IW-3584 1,1,1-tris(acetoxymethyl)propane C12H20O6 (Mass of molecular ion: 260)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
15.0 3.7 27.0 1.9 28.0 2.2 29.0 3.8 31.0 1.0 39.0 2.3 40.0 1.1 41.0 8.5 42.0 2.9 43.0 100.0 44.0 5.1 45.0 1.2 53.0 2.4 55.0 4.6 56.0 1.5 57.0 4.1 58.0 1.1 61.0 9.5 67.0 13.7 68.0 41.4 69.0 16.8 70.0 6.7 71.0 9.1 72.0 1.1 73.0 3.3 79.0 1.3 80.0 4.0 81.0 3.4 82.0 1.0 83.0 6.4 84.0 2.4 85.0 22.2 86.0 95.1 87.0 6.4 97.0 14.3 98.0 19.3 99.0 5.0 103.0 16.7 110.0 2.8 112.0 5.4 122.0 1.0 127.0 5.9 128.0 34.1 129.0 4.0 139.0 1.0 140.0 10.7 141.0 1.1 145.0 1.8 157.0 4.1 187.0 3.1
parameter in CDCl3
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1H NMR 300 MHz C12 H20 O6 0.05 ml : 0.5 ml CDCl3 1,1,1-tris(acetoxymethyl)propane 
Parameter ppm Hz
D(A) 4.033 D(B) 2.066 D(C) 1.495 D(D) 0.900 J(C,D) 7.2
Hz ppm Int.1209.91 4.033 667 619.79 2.066 1000 459.47 1.532 19 452.24 1.507 65 445.05 1.483 69 437.89 1.460 24 277.07 0.924 75 269.87 0.900 147 262.68 0.876 63
in CDCl3
liquid film
