CIS-P-MENTHANE-3,8-DIOL(3564-95-2) MS
Product NameCIS-P-MENTHANE-3,8-DIOL
CAS3564-95-2
Molecular FormulaC10H20O2
Molecular Weight172.27
InChIInChI=1/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9+/s3
InChIKey LMXFTMYMHGYJEI-JEQONRIINA-N
SmilesC([C@@H]1CC[C@@H](C)C[C@@H]1O)(O)(C)C |&1:1,4,7,r|
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MassMS-IW-6150 (1alpha,3beta,4beta)-p-menthane-3,8-diol C10H20O2 (Mass of molecular ion: 172)
Source Temperature: 120 °C Sample Temperature: 100 °C Direct, 75 eV
18.0 1.5 27.0 2.9 29.0 4.2 31.0 3.7 39.0 4.0 41.0 12.9 42.0 1.5 43.0 31.7 44.0 1.2 45.0 1.0 53.0 2.8 54.0 23.5 55.0 18.2 56.0 4.5 57.0 4.3 58.0 1.2 59.0 82.4 60.0 3.0 61.0 3.9 66.0 1.4 67.0 17.2 68.0 19.4 69.0 13.4 70.0 3.2 71.0 5.8 72.0 1.4 77.0 11.1 79.0 2.9 80.0 1.7 81.0 100.0 82.0 8.4 83.0 3.6 84.0 5.0 85.0 1.7 93.0 3.4 94.0 1.6 95.0 15.9 96.0 87.4 97.0 10.0 98.0 3.8 107.0 1.1 109.0 3.7 110.0 6.3 111.0 7.8 112.0 4.2 121.0 8.0 123.0 1.1 136.0 4.7 137.0 2.1 139.0 11.5 140.0 1.1 154.0 11.9 155.0 4.1 157.0 4.8
400 MHz in CDCl3
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1H NMR 399.65 MHz C10 H20 O2 0.038 g : 0.5 ml CDCl3 (1alpha,3beta,4beta)-p-menthane-3,8-diol 
Assign. Shift(ppm)
A 4.400 B 3.41 C 3.14 D 1.82 E 1.80 F 1.78 G 1.71 J 1.67 K *1 1.355 L *1 1.216 M 1.15 N 1.04 P 0.92 Q 0.872 ASSIGNED BY C-H AND H-H COSY
Hz ppm Int.1760.86 4.407 88 1758.67 4.401 116 1361.69 3.408 209 1359.74 3.403 201 1255.98 3.143 490 740.23 1.853 32 736.82 1.844 67 734.38 1.838 88 730.83 1.829 65 728.52 1.823 46 724.24 1.813 110 721.80 1.807 144 721.19 1.805 145 720.21 1.803 147 714.48 1.788 52 713.62 1.786 52 711.18 1.780 75 707.89 1.772 73 705.69 1.766 79 693.36 1.735 55 690.80 1.729 31 689.94 1.727 38 681.03 1.705 98 677.73 1.696 102 673.58 1.686 91 669.56 1.676 120 668.21 1.672 79 666.26 1.668 80 665.04 1.665 62 541.63 1.356 988 486.21 1.217 1000 469.60 1.176 71 467.29 1.170 73 464.48 1.163 68 462.52 1.158 66 458.50 1.148 39 457.40 1.145 45 455.93 1.141 46 455.08 1.139 48 453.13 1.134 60 450.93 1.129 55 433.11 1.084 42 431.40 1.080 37 418.82 1.048 82 417.11 1.044 62 406.01 1.016 34 403.93 1.011 30 370.36 0.927 49 364.99 0.914 46 357.18 0.894 61 351.68 0.880 636 345.46 0.865 602
in CDCl3
KBr disc
nujol mull
