3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 37 0 0 0 0 0 0 0999 V2000
0.6369 0.4895 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6173 -0.3889 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9074 -0.3636 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9222 0.4139 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1955 0.4637 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1736 -0.4663 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4663 -0.3885 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4784 0.3367 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7161 0.4849 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7267 -0.5365 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9847 -0.3534 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9888 0.3087 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6515 1.1286 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6097 1.1512 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6034 -1.0261 1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5979 -1.0598 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 -1.0174 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9338 -1.0187 0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9165 1.0824 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9675 1.0528 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2239 1.1325 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1737 1.1037 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1783 -1.1454 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1288 -1.0942 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4260 -1.0876 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5174 -0.9895 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5441 0.9318 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4488 1.0476 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6774 1.0670 -1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7512 1.1996 0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7956 -1.2149 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6534 -1.1575 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0702 -0.9226 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9961 -1.0591 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8654 0.2907 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9627 0.9726 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8700 -0.3343 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1066 0.9231 0.7222 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 13 1 0 0 0 0
1 14 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 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
dodecane
4.2 InChI
InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
4.3 InChIKey
SNRUBQQJIBEYMU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC
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)
