1,4-PENTANEDIOL(626-95-9) Raman
Product Name1,4-PENTANEDIOL
CAS626-95-9
Molecular FormulaC5H12O2
Molecular Weight104.15
InChIInChI=1S/C5H12O2/c1-5(7)3-2-4-6/h5-7H,2-4H2,1H3
InChIKey GLOBUAZSRIOKLN-UHFFFAOYSA-N
SmilesC(O)CCC(O)C
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MassMS-NW-6456 1,4-pentanediol C5H12O2 (Mass of molecular ion: 104)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 4.3 18.0 4.7 19.0 6.2 26.0 1.6 27.0 16.8 28.0 3.8 29.0 9.6 31.0 17.0 39.0 7.5 40.0 4.0 41.0 36.4 42.0 78.9 43.0 32.7 44.0 15.2 45.0 100.0 46.0 2.5 53.0 3.4 55.0 4.6 56.0 13.3 57.0 5.7 58.0 12.0 59.0 1.4 60.0 2.1 62.0 1.1 67.0 2.2 68.0 1.8 69.0 2.4 71.0 67.8 72.0 3.3 85.0 2.8 89.0 2.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C5 H12 O2 0.05 ml : 0.5 ml CDCl3 1,4-pentanediol 
Assign. Shift(ppm)
A 4.70 B 3.781 C 3.590 D 1.623 E 1.513 F 1.173
Hz ppm Int.1879.15 4.702 1000 1520.39 3.805 93 1514.04 3.789 135 1513.55 3.788 135 1508.54 3.775 134 1507.20 3.772 123 1502.32 3.760 90 1450.81 3.631 113 1446.17 3.619 151 1440.19 3.604 268 1435.91 3.593 162 1434.20 3.589 172 1429.69 3.578 254 1425.29 3.567 88 1423.22 3.562 144 1419.07 3.551 110 655.88 1.642 207 649.29 1.625 298 642.21 1.607 264 636.11 1.592 111 615.11 1.540 131 610.23 1.527 210 609.25 1.525 191 603.03 1.509 273 595.83 1.491 186 472.29 1.182 975 465.94 1.166 982
in CDCl3
liquid film
4880 A,200 M,liquid
