ACETIC ACID 2-METHYLPENTYL ESTER(7789-99-3) IR1
Product NameACETIC ACID 2-METHYLPENTYL ESTER
CAS7789-99-3
Molecular FormulaC8H16O2
Molecular Weight144.21
InChIInChI=1S/C8H16O2/c1-4-5-7(2)6-10-8(3)9/h7H,4-6H2,1-3H3
InChIKey UZTVUHTZGGZFCI-UHFFFAOYSA-N
SmilesC(OC(=O)C)C(C)CCC
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MassMS-IW-3568 2-methylpentyl acetate C8H16O2 (Mass of molecular ion: 144)
Source Temperature: 210 °C Sample Temperature: 160 °C Reservoir, 75 eV
15.0 2.7 27.0 7.3 28.0 1.6 29.0 7.6 31.0 1.6 39.0 6.3 40.0 1.1 41.0 17.7 42.0 12.6 43.0 100.0 44.0 3.7 45.0 2.0 53.0 1.3 55.0 17.7 56.0 64.6 57.0 4.9 59.0 1.1 61.0 11.2 69.0 21.5 70.0 6.1 71.0 9.3 72.0 15.3 73.0 26.1 74.0 15.2 75.0 2.0 83.0 4.8 84.0 39.7 85.0 4.5 99.0 1.5 101.0 1.9
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H16 O2 0.05 ml : 0.5 ml CDCl3 2-methylpentyl acetate 
Assign. Shift(ppm)
A *1 3.949 B *1 3.850 C 2.049 D 1.789 E 1.37 F *2 1.30 G *2 1.14 J 0.922 K 0.905 J(A,B)=-10.8HZ J(A,D)=6.0HZ J(B,D)=6.8HZ
Hz ppm Int.1587.77 3.973 94 1581.79 3.958 97 1577.03 3.947 152 1571.17 3.932 150 1546.51 3.870 152 1539.67 3.853 153 1535.77 3.843 96 1528.93 3.826 96 819.82 2.052 1000 815.92 2.042 48 719.73 1.801 32 718.87 1.799 36 718.14 1.797 35 717.16 1.795 32 713.87 1.787 32 712.89 1.784 38 712.04 1.782 38 711.30 1.780 32 706.05 1.767 30 558.72 1.399 35 556.88 1.394 45 552.49 1.383 82 551.27 1.380 55 550.54 1.378 52 549.44 1.375 85 548.22 1.372 78 545.04 1.364 75 543.70 1.361 58 540.89 1.354 95 539.43 1.350 59 538.33 1.348 61 535.40 1.340 85 533.08 1.334 44 532.23 1.332 42 531.25 1.330 35 529.66 1.326 39 528.56 1.323 35 525.02 1.314 64 522.09 1.307 35 515.01 1.289 61 507.93 1.271 37 464.60 1.163 32 460.94 1.154 46 460.08 1.152 42 458.50 1.148 42 456.18 1.142 44 453.25 1.135 37 450.56 1.128 37 448.49 1.123 65 440.67 1.103 32 375.49 0.940 33 371.70 0.931 687 368.29 0.922 259 364.99 0.914 642 361.08 0.904 443 356.69 0.893 66 353.88 0.886 177
in CDCl3
liquid film
