6-Heptynoic acid(30964-00-2) IR1
Product Name6-Heptynoic acid
CAS30964-00-2
Molecular FormulaC7H10O2
Molecular Weight126.15
InChIInChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h1H,3-6H2,(H,8,9)
InChIKey OFCPMJGTZUVUSM-UHFFFAOYSA-N
SmilesC(O)(=O)CCCCC#C
-
MassMS-IW-9267 6-heptynoic acid C7H10O2 (Mass of molecular ion: 126)
Source Temperature: 200 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 1.6 26.0 2.3 27.0 29.0 28.0 8.3 29.0 6.0 31.0 3.2 37.0 1.7 38.0 4.7 39.0 38.9 40.0 15.5 41.0 55.6 42.0 11.0 43.0 42.1 44.0 2.2 45.0 44.1 46.0 1.1 50.0 5.7 51.0 10.0 52.0 8.0 53.0 24.3 54.0 10.1 55.0 13.4 56.0 4.7 57.0 2.8 58.0 1.2 60.0 38.8 61.0 2.1 62.0 1.0 63.0 1.8 65.0 11.2 66.0 16.9 67.0 45.2 68.0 5.5 69.0 10.1 70.0 5.9 71.0 4.3 73.0 5.4 74.0 2.5 77.0 6.8 78.0 1.8 79.0 26.2 80.0 24.5 81.0 100.0 82.0 8.5 83.0 9.3 84.0 33.8 85.0 3.1 87.0 16.0 96.0 1.2 97.0 11.9 98.0 4.7 107.0 3.2 108.0 4.5 109.0 2.3 111.0 12.8 125.0 1.4
400 MHz in CDCl3
-
1H NMR 399.65 MHz C7 H10 O2 0.05 ml : 0.5 ml CDCl3 6-heptynoic acid 
Assign. Shift(ppm)
A 11.2 B 2.394 C 2.224 D 1.980 E 1.760 F 1.591
Hz ppm Int.964.55 2.414 619 957.23 2.396 1000 949.72 2.377 657 945.69 2.367 37 897.70 2.247 355 894.95 2.240 365 890.74 2.229 692 887.99 2.222 723 883.60 2.211 396 881.03 2.205 407 877.00 2.195 33 794.21 1.988 493 791.65 1.981 855 788.90 1.974 447 719.66 1.801 131 712.33 1.783 358 709.40 1.776 143 704.46 1.763 411 701.71 1.756 200 696.77 1.744 369 694.57 1.738 136 689.26 1.725 190 650.61 1.628 160 649.87 1.627 164 644.93 1.614 167 643.10 1.610 384 637.97 1.597 240 635.22 1.590 401 630.83 1.579 134 627.89 1.572 301 627.53 1.571 301 621.12 1.555 101 620.38 1.553 103
in CDCl3
liquid film
