SORBITOL HEXAACETATE(7208-47-1) MS
Product NameSORBITOL HEXAACETATE
CAS7208-47-1
Molecular FormulaC18H26O12
Molecular Weight434.39
InChIInChI=1S/C18H26O12/c1-9(19)25-7-15(27-11(3)21)17(29-13(5)23)18(30-14(6)24)16(28-12(4)22)8-26-10(2)20/h15-18H,7-8H2,1-6H3/t15-,16+,17-,18-/m1/s1
InChIKey NJVBTKVPPOFGAT-XMTFNYHQSA-N
SmilesC(OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)COC(=O)C
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MassMS-NW-6890 D-sorbitol hexaacetate C18H26O12 (Mass of molecular ion: 434)
Source Temperature: 180 °C Sample Temperature: 110 °C Direct, 75 eV
15.0 2.6 18.0 2.8 28.0 1.1 42.0 1.0 43.0 100.0 44.0 2.4 55.0 1.0 61.0 1.1 68.0 1.5 69.0 2.2 73.0 2.6 85.0 4.6 86.0 3.4 97.0 3.9 98.0 1.9 103.0 9.7 110.0 3.3 111.0 1.8 115.0 18.7 116.0 3.8 127.0 6.0 128.0 9.8 129.0 1.0 139.0 9.4 140.0 1.3 145.0 17.7 146.0 1.2 152.0 3.0 153.0 3.1 157.0 9.2 158.0 3.1 170.0 9.9 171.0 1.3 175.0 2.1 187.0 12.7 188.0 1.2 212.0 1.9 217.0 10.3 218.0 1.1 230.0 1.2 259.0 5.8 272.0 1.2 289.0 8.2 290.0 1.2 361.0 2.9
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C18 H26 O12 0.045 g : 0.5 ml CDCl3 D-sorbitol hexaacetate 
Assign. Shift(ppm)
A *1 5.44 B *1 5.42 C *2 5.253 D *2 5.057 E *3 4.373 F *3 4.257 G *3 4.138 J *3 4.035 K *4 2.142 L *4 2.093 M *4 2.083 N *4 2.079 P *4 2.065 Q *4 2.060 ASSIGNED BY COSY. A AMD B WERE CONFIRMED BY LAOCN PROGRAM. 90MHZ : HSP-03-782
Hz ppm Int.2179.81 5.455 41 2175.78 5.445 91 2173.46 5.439 34 2172.00 5.435 63 2170.65 5.432 153 2169.43 5.429 77 2167.97 5.425 31 2165.16 5.418 96 2161.01 5.408 46 2103.27 5.263 32 2101.20 5.258 48 2097.05 5.248 47 2094.85 5.242 30 2025.02 5.067 30 2023.44 5.064 41 2022.09 5.060 33 2019.65 5.054 33 2018.31 5.051 37 2016.60 5.046 31 1755.98 4.394 53 1751.95 4.384 54 1743.90 4.364 64 1739.87 4.354 61 1710.45 4.280 43 1706.79 4.271 43 1698.00 4.249 69 1694.34 4.240 63 1660.89 4.156 71 1655.64 4.143 71 1648.56 4.126 48 1643.19 4.112 46 1621.09 4.057 60 1614.99 4.042 60 1609.01 4.027 53 1602.91 4.011 50 856.20 2.143 893 845.46 2.116 31 843.99 2.112 32 836.67 2.094 900 832.52 2.084 895 831.05 2.080 1000 828.74 2.074 97 825.44 2.066 914 823.36 2.061 987
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1H NMR 89.56 MHz C18 H26 O12 0.048 g : 0.5 ml CDCl3 D-sorbitol hexaacetate Assign. Shift(ppm)
A 5.47 to 5.37 B *1 5.27 C *1 5.07 D *2 4.36 E *2 4.25 F *2 4.14 G *2 4.05 J *3 2.136 K *3 2.088 L *3 2.075 M *3 2.075 N *3 2.059 P *3 2.055 400MHZ : HSP-41-834
Hz ppm Int.489.63 5.468 50 487.69 5.446 34 485.31 5.419 43 483.38 5.398 89 481.38 5.375 22 479.63 5.356 22 400.25 4.470 23 396.31 4.426 22 388.19 4.335 54 384.31 4.292 41 379.81 4.241 54 376.00 4.199 99 370.81 4.141 52 369.25 4.123 46 363.44 4.059 45 191.38 2.137 616 187.06 2.089 682 185.88 2.076 1000 184.50 2.061 808 184.13 2.056 795
in CDCl3
KBr disc
nujol mull
