3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 43 0 0 0 0 0 0 0999 V2000
0.6498 -0.4194 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6246 0.4264 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9006 0.4639 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9094 -0.4071 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1756 -0.3824 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1845 0.4400 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4601 0.4515 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4345 -0.4444 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7342 -0.3941 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7433 0.3508 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9807 0.4887 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9916 -0.5316 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2484 -0.3447 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2617 0.3025 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6338 -1.0528 -0.9527 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6795 -1.0872 0.8117 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6040 1.0576 0.8922 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6433 1.1037 -0.8678 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8828 1.1151 -0.9564 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9042 1.1141 0.8088 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8983 -1.0743 0.8723 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9219 -1.0488 -0.8885 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1734 -1.0301 -0.9736 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1765 -1.0437 0.7873 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1867 1.0741 0.9237 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2012 1.1064 -0.8412 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4840 1.0822 -0.9796 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4378 1.1293 0.7802 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4171 -1.1027 0.9002 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4119 -1.0944 -0.8610 H 1 0 0 0 0 0 0 0 0 0 0 0
5.7890 -1.0399 -0.9062 H 1 0 0 0 0 0 0 0 0 0 0 0
5.6952 -1.0502 0.8563 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7544 1.0224 -0.8479 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7721 0.9880 0.9125 H 1 0 0 0 0 0 0 0 0 0 0 0
6.9175 1.1487 0.9281 H 1 0 0 0 0 0 0 0 0 0 0 0
7.0381 1.1292 -0.8328 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.9995 -1.1299 -0.9306 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.9734 -1.2310 0.8314 H 1 0 0 0 0 0 0 0 0 0 0 0
8.3590 -0.9958 -0.7186 H 1 0 0 0 0 0 0 0 0 0 0 0
8.2366 -0.9717 1.0516 H 1 0 0 0 0 0 0 0 0 0 0 0
9.1269 0.3061 0.2064 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.2972 0.8854 0.9848 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.3239 0.9952 -0.7864 H 1 0 0 0 0 0 0 0 0 0 0 0
-9.1427 -0.3463 0.0324 H 1 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 15 1 0 0 0 0
1 16 1 0 0 0 0
2 4 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
M ISO 8 15 2 16 2 17 2 18 2 19 2 20 2 21 2 22 2
M ISO 8 23 2 24 2 25 2 26 2 27 2 28 2 29 2 30 2
M ISO 8 31 2 32 2 33 2 34 2 35 2 36 2 37 2 38 2
M ISO 6 39 2 40 2 41 2 42 2 43 2 44 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-triacontadeuteriotetradecane
4.2 InChI
InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2
4.3 InChIKey
BGHCVCJVXZWKCC-XMMAUIQQSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC
4.5 Isomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
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)
