3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
35 34 0 0 0 0 0 0 0999 V2000
-0.0054 -0.4319 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2697 0.4318 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2902 0.3843 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5308 -0.4365 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5534 -0.4794 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8296 0.3744 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8160 0.3842 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0886 -0.4884 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0785 -0.4774 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3483 0.3630 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3342 0.3759 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0060 -1.0720 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0233 -1.1004 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2663 1.0933 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2756 1.0712 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2849 1.0381 -0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3142 1.0393 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5155 -1.1176 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5227 -1.0637 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5592 -1.0983 -0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5435 -1.1616 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8248 1.0896 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8579 0.9655 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8367 1.0536 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7945 1.0172 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1052 -1.2071 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0779 -1.0652 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1186 -1.0951 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0539 -1.1594 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2373 -0.2721 0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3753 1.0726 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4032 0.9286 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4060 1.0495 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3403 0.9810 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2248 -0.2602 0.0902 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 12 1 0 0 0 0
1 13 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 30 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
undecane
4.2 InChI
InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3
4.3 InChIKey
RSJKGSCJYJTIGS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCC
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)
