3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 38 0 0 0 0 0 0 0999 V2000
-1.2427 -0.4100 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 0.4751 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5227 0.3998 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2809 -0.3426 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7648 -0.4910 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5601 0.4894 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0452 0.3273 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8763 -0.2806 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3177 -0.5217 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1172 0.5926 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5914 0.2841 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3731 -0.2260 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2762 -0.2963 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2683 -0.8866 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1892 -1.2129 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0396 1.2674 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0169 0.9650 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4874 0.8936 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5869 1.1892 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2698 -0.8221 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3044 -1.1492 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7933 -1.0036 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7115 -1.2654 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5373 1.2933 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5532 0.9801 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1007 1.0923 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0011 0.8597 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9068 -0.7446 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8867 -1.1013 -0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2617 -1.2950 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3778 -1.0418 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0492 1.1149 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1541 1.3623 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7007 1.0448 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5832 0.7871 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4667 -0.3716 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5591 -0.7789 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1692 -0.9007 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1432 0.2419 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 4 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 2 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
tridec-1-ene
4.2 InChI
InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1,4-13H2,2H3
4.3 InChIKey
VQOXUMQBYILCKR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC=C
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
