1,5-Pentanediol(111-29-5) IR1
Product Name1,5-Pentanediol
CAS111-29-5
Molecular FormulaC5H12O2
Molecular Weight104.15
InChIInChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2
InChIKey ALQSHHUCVQOPAS-UHFFFAOYSA-N
SmilesC(O)CCCCO
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MassMS-NW-1716 1,5-pentanediol C5H12O2 (Mass of molecular ion: 104)
Source Temperature: 240 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 4.1 17.0 1.3 18.0 6.3 19.0 6.1 26.0 2.9 27.0 27.9 28.0 20.1 29.0 33.6 30.0 3.0 31.0 100.0 32.0 2.1 33.0 2.7 38.0 1.3 39.0 17.0 40.0 6.2 41.0 70.6 42.0 13.3 43.0 28.9 44.0 44.9 45.0 14.7 46.0 1.0 53.0 6.7 54.0 2.5 55.0 51.2 56.0 87.7 57.0 56.9 58.0 9.2 61.0 3.3 67.0 21.3 68.0 32.2 69.0 3.1 71.0 3.1 73.0 8.5 74.0 15.3 85.0 2.4 86.0 2.1
90 MHz in CDCl3
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1H NMR 89.56 MHz C5 H12 O2 0.04 ml : 0.5 ml CDCl3 1,5-pentanediol 
Assign. Shift(ppm)
A 3.645 B 2.13 C 1.57 D 1.48
Hz ppm Int.333.00 3.719 76 331.44 3.701 64 330.50 3.691 58 329.75 3.682 66 326.81 3.650 370 324.00 3.618 33 320.81 3.583 144 190.44 2.127 1000 149.44 1.669 55 147.00 1.642 35 146.69 1.638 33 146.13 1.632 37 144.44 1.613 67 143.06 1.598 128 138.81 1.550 153 138.00 1.541 159 135.75 1.516 185 134.44 1.502 144 132.50 1.480 73 131.13 1.465 37 130.50 1.458 43
in CDCl3
liquid film
4880 A,200 M,liquid
