3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
30 29 0 0 0 0 0 0 0999 V2000
5.6108 0.3185 -0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6074 -0.4195 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6736 0.4172 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8865 0.4230 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9176 -0.4744 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2027 -0.3605 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1996 0.3621 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4423 0.5320 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4532 -0.5042 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7159 -0.2941 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6099 -1.0630 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6174 -1.0847 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6998 1.0661 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6716 1.0697 -0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8768 1.0851 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8660 1.0771 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9286 -1.1140 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8820 -1.1359 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2504 -0.9884 0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2023 -1.0406 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2026 1.0008 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2313 1.0462 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4863 1.1698 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3792 1.1940 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 -1.1376 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4786 -1.1519 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5908 0.3623 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7148 -0.9153 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8237 -0.9499 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5901 0.8781 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 30 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
nonan-1-ol
4.2 InChI
InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
4.3 InChIKey
ZWRUINPWMLAQRD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCO
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)