3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 41 0 0 0 0 0 0 0999 V2000
-8.1241 0.3485 0.1223 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6210 -0.3932 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6829 0.4098 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8760 0.4838 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9375 -0.4665 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1460 -0.3711 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2081 0.3863 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4353 0.4548 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4644 -0.4859 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7397 -0.3485 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7315 0.3637 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0272 0.4787 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9856 -0.4986 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2890 -0.3617 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6404 -1.0426 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6338 -1.0523 0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7039 1.0590 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6941 1.0692 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8620 1.1327 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8782 1.1358 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9438 -1.1084 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9149 -1.1261 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1612 -1.0114 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1261 -1.0392 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2193 1.0633 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2069 1.0110 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4555 1.1156 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4074 1.1099 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4427 -1.1772 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4760 -1.0958 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7530 -1.0330 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7336 -0.9794 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7151 1.0023 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7751 1.0475 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0710 1.0632 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0037 1.1972 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0609 -1.1038 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9875 -1.1617 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2953 -0.9277 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1760 0.2791 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3640 -1.0710 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9074 -0.2274 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 42 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
tridecan-1-ol
4.2 InChI
InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3
4.3 InChIKey
XFRVVPUIAFSTFO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCO
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)
