3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 38 0 0 0 0 0 0 0999 V2000
-7.5285 0.3835 -0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0326 0.4287 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2648 -0.3869 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2936 -0.4382 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5652 0.4227 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5903 0.3775 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8252 -0.4451 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8521 -0.4891 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1227 0.3694 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1167 0.3748 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3830 -0.4932 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3888 -0.4636 -0.0068 C 1 0 0 0 0 0 0 0 0 0 0 0
7.6418 0.3596 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0470 1.0638 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0393 1.1013 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2847 -1.0198 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2432 -1.0699 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2803 -1.0648 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2814 -1.1190 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5738 1.0229 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5804 1.1283 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6078 1.0490 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5939 1.0141 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7869 -1.0823 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8364 -1.1160 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8663 -1.1091 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8356 -1.1690 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1007 1.0524 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1663 0.9951 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1290 1.0776 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1137 0.9942 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3759 -1.0776 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3973 -1.2052 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -1.1331 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4322 -1.0655 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6925 0.9291 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5316 -0.2750 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6714 1.0657 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3124 -0.1916 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 39 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
M ISO 1 12 13
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(113C)dodecan-1-ol
4.2 InChI
InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3/i12+1
4.3 InChIKey
LQZZUXJYWNFBMV-HNHCFKFXSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCO
4.5 Isomeric SMILES
CCCCCCCCCCC[13CH2]O
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)
