(R)-2-Methyl-1,4-butanediol(22644-28-6) 1H NMR
Product Name(R)-2-Methyl-1,4-butanediol
CAS22644-28-6
Molecular FormulaC5H12O2
Molecular Weight104.15
InChIInChI=1S/C5H12O2/c1-5(4-7)2-3-6/h5-7H,2-4H2,1H3/t5-/m1/s1
InChIKey MWCBGWLCXSUTHK-RXMQYKEDSA-N
SmilesC(O)[C@H](C)CCO
-
MassMS-IW-9083 (R)-(+)-2-methyl-1,4-butanediol C5H12O2 (Mass of molecular ion: 104)
Source Temperature: 200 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 1.0 18.0 3.5 19.0 1.5 27.0 10.4 28.0 18.0 29.0 15.9 30.0 1.3 31.0 31.4 32.0 3.7 33.0 2.5 39.0 8.8 40.0 2.8 41.0 44.5 42.0 6.0 43.0 23.3 44.0 10.7 45.0 5.1 53.0 2.7 54.0 1.2 55.0 32.2 56.0 100.0 57.0 17.0 58.0 20.4 59.0 1.2 67.0 1.8 68.0 2.0 69.0 1.8 71.0 19.2 72.0 1.0 74.0 1.3 85.0 2.4 86.0 7.6 87.0 1.0
400 MHz in CDCl3
-
1H NMR 399.65 MHz C5 H12 O2 0.05 ml : 0.5 ml CDCl3 (R)-(+)-2-methyl-1,4-butanediol 
Assign. Shift(ppm)
A 4.77 B *1 3.696 C *1 3.596 D *2 3.473 E *2 3.375 F 1.758 G *3 1.614 J *3 1.474 K 0.910 ASSIGNED BY C-H COSY
Hz ppm Int.1917.60 4.799 167 1912.23 4.785 312 1906.62 4.771 304 1901.37 4.758 319 1896.24 4.745 173 1492.31 3.735 35 1486.69 3.720 92 1481.45 3.707 140 1475.83 3.693 173 1470.46 3.680 145 1464.84 3.666 57 1450.68 3.630 56 1445.56 3.618 104 1442.63 3.610 74 1440.43 3.605 93 1437.62 3.598 110 1434.69 3.590 80 1432.50 3.585 86 1429.81 3.578 50 1426.88 3.571 67 1421.75 3.558 38 1400.15 3.504 72 1394.78 3.491 123 1389.40 3.477 182 1384.16 3.464 195 1378.78 3.450 115 1359.62 3.403 114 1354.37 3.389 126 1352.42 3.385 126 1348.75 3.375 101 1347.29 3.372 131 1343.75 3.363 81 1341.67 3.358 83 1336.55 3.345 74 713.13 1.785 72 706.54 1.768 106 701.17 1.755 107 699.95 1.752 98 694.58 1.738 81 687.87 1.722 38 664.31 1.663 47 658.57 1.648 62 656.49 1.643 61 651.86 1.632 59 650.27 1.628 121 644.17 1.612 122 642.33 1.608 95 637.82 1.596 78 636.47 1.593 93 635.86 1.592 90 630.00 1.577 56 603.27 1.510 64 597.53 1.496 139 591.80 1.481 140 589.23 1.475 60 585.94 1.467 70 583.50 1.461 97 577.76 1.446 89 571.90 1.432 40 367.19 0.919 1000 360.35 0.902 952
in CDCl3
liquid film
