(-)-MENTHOXYACETIC ACID(40248-63-3) IR2
Product Name(-)-MENTHOXYACETIC ACID
CAS40248-63-3
Molecular FormulaC12H22O3
Molecular Weight214.3
InChIInChI=1S/C12H22O3/c1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h8-11H,4-7H2,1-3H3,(H,13,14)/t9-,10+,11-/m1/s1
InChIKey CILPHQCEVYJUDN-OUAUKWLOSA-N
SmilesC(O)(=O)CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C
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MassMS-NW-3655 (-)-menthoxyacetic acid C12H22O3 (Mass of molecular ion: 214)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 1.1 27.0 14.5 28.0 3.6 29.0 15.1 30.0 1.0 31.0 9.5 39.0 13.4 40.0 2.4 41.0 48.3 42.0 5.7 43.0 25.0 44.0 1.4 45.0 2.7 51.0 1.7 52.0 1.0 53.0 10.3 54.0 8.1 55.0 59.6 56.0 14.1 57.0 22.8 58.0 1.1 59.0 2.2 60.0 2.7 61.0 5.6 65.0 2.4 66.0 1.2 67.0 33.1 68.0 17.0 69.0 37.2 70.0 6.9 71.0 42.6 72.0 2.1 73.0 1.5 77.0 4.1 79.0 5.2 80.0 8.9 81.0 100.0 82.0 47.9 83.0 41.6 84.0 3.7 85.0 5.9 91.0 1.7 93.0 2.9 94.0 6.2 95.0 85.4 96.0 28.1 97.0 8.6 99.0 5.3 102.0 1.6 109.0 14.2 110.0 8.7 111.0 2.5 113.0 1.0 115.0 2.2 123.0 45.8 124.0 4.8 129.0 92.2 130.0 6.6 137.0 7.1 138.0 37.7 139.0 11.2 140.0 1.1 143.0 5.9 155.0 11.3 156.0 1.3 157.0 2.5
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C12 H22 O3 0.032 g : 0.5 ml CDCl3 (-)-menthoxyacetic acid 
Assign. Shift(ppm)
A 10.1 B *1 4.206 C *1 4.387 D 3.218 E 2.21 F 2.06 G 1.66 J 1.66 K 1.36 L 1.32 M 1.05 to 0.81 N 1.05 to 0.81 P 1.05 to 0.81 Q 0.931 R *2 0.913 S *2 0.787 THE SHIFT VALUES WERE OBTAINED AT 400MHZ.
Hz ppm Int.883.96 9.871 58 388.55 4.339 55 372.00 4.154 606 369.43 4.125 629 352.81 3.940 57 290.55 3.245 56 286.67 3.201 55 192.41 2.149 72 192.11 2.146 70 190.14 2.124 71 189.84 2.120 72 154.32 1.724 80 154.03 1.720 81 152.56 1.704 94 147.44 1.647 58 147.07 1.643 62 144.80 1.617 127 142.16 1.588 74 120.41 1.345 59 119.75 1.338 58 118.95 1.329 62 118.43 1.323 68 117.85 1.316 70 117.04 1.307 60 116.67 1.303 57 116.38 1.300 57 115.94 1.295 58 115.50 1.290 57 114.84 1.283 54 110.16 1.231 57 109.86 1.227 57 109.57 1.224 56 109.06 1.218 57 107.81 1.204 69 107.67 1.203 69 99.10 1.107 83 96.24 1.075 52 95.87 1.071 52 95.14 1.063 52 94.56 1.056 53 94.41 1.055 53 93.46 1.044 54 92.94 1.038 55 92.58 1.034 54 87.89 0.982 195 85.25 0.952 1000 80.13 0.895 463 78.22 0.874 731 74.05 0.827 787 70.31 0.786 71 69.21 0.773 72 68.92 0.770 72 67.16 0.750 666
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1H NMR 399.65 MHz C12 H22 O3 0.035 g : 0.5 ml CDCl3 (-)-menthoxyacetic acid Assign. Shift(ppm)
A *1 4.202 B *1 4.102 C 3.213 D 2.222 E 2.062 F 1.651 G 1.34 J 1.32 K 0.97 L 0.929 M *2 0.911 N 0.86 P *2 0.786 ASSIGNED BY C-H COSY.
Hz ppm Int.1690.55 4.231 198 1673.83 4.189 392 1645.02 4.117 392 1628.42 4.075 200 1293.09 3.236 44 1286.62 3.220 82 1282.47 3.209 82 1276.00 3.193 48 1271.73 3.183 44 889.53 2.226 59 886.96 2.220 60 882.57 2.209 46 879.88 2.202 47 830.69 2.079 50 829.59 2.076 51 818.60 2.049 55 816.89 2.045 54 670.65 1.679 66 666.99 1.669 92 663.21 1.660 88 661.13 1.655 62 659.67 1.651 69 656.49 1.643 97 653.44 1.636 92 650.27 1.628 72 541.26 1.355 56 540.53 1.353 54 538.21 1.347 71 535.16 1.340 55 531.01 1.329 52 528.32 1.322 76 525.63 1.316 71 515.87 1.291 47 399.90 1.001 54 396.97 0.994 49 391.48 0.980 63 387.45 0.970 73 384.40 0.962 74 379.39 0.950 142 375.00 0.939 713 372.31 0.932 121 367.80 0.921 1000 360.60 0.903 709 356.32 0.892 97 349.73 0.876 87 346.56 0.868 71 338.13 0.847 57 336.67 0.843 51 334.84 0.838 56 317.87 0.796 705 310.91 0.778 696
in CDCl3
KBr disc
nujol mull
