1-PENTYN-3-OL(4187-86-4) IR1
Product Name1-PENTYN-3-OL
CAS4187-86-4
Molecular FormulaC5H8O
Molecular Weight84.12
InChIInChI=1S/C5H8O/c1-3-5(6)4-2/h1,5-6H,4H2,2H3
InChIKey LBSKEFWQPNVWTP-UHFFFAOYSA-N
SmilesC#CC(O)CC
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MassMS-IW-0408 1-pentyn-3-ol C5H8O (Mass of molecular ion: 84)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 1.9 26.0 2.8 27.0 12.0 28.0 3.5 29.0 9.6 31.0 1.4 38.0 2.1 39.0 8.8 40.0 2.3 41.0 9.0 42.0 3.0 43.0 5.1 50.0 1.0 51.0 1.1 53.0 11.1 54.0 2.2 55.0 100.0 56.0 8.1 57.0 4.3 65.0 3.1 66.0 3.6 67.0 3.6 69.0 3.0 82.0 1.9 83.0 26.4 84.0 1.6
400 MHz in CDCl3
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1H NMR 399.65 MHz C5 H8 O 0.05 ml : 0.5 ml CDCl3 1-pentyn-3-ol 
Assign. Shift(ppm)
A 4.330 B 3.53 C 2.483 D 1.78 to 1.70 E 1.014 J(A,C)=2.0HZ
Hz ppm Int.1737.55 4.348 121 1735.35 4.343 126 1730.96 4.332 174 1728.76 4.326 180 1724.49 4.316 122 1722.29 4.310 127 1410.28 3.529 43 993.29 2.486 560 991.09 2.480 598 717.90 1.797 31 711.79 1.782 79 710.33 1.778 43 708.13 1.772 69 705.69 1.766 77 704.35 1.763 182 700.81 1.754 187 698.12 1.747 178 696.90 1.744 198 693.73 1.736 232 690.67 1.729 177 689.45 1.726 96 686.40 1.718 192 683.11 1.710 73 680.30 1.703 47 679.20 1.700 75 673.10 1.685 32 418.46 1.048 53 412.96 1.034 605 405.40 1.015 1000 399.78 1.001 59 398.07 0.997 580 392.46 0.983 46
in CDCl3
liquid film
