3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 49 0 0 0 0 0 0 0999 V2000
0.6381 0.4162 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6469 -0.4183 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9120 -0.4328 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9201 0.4303 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1611 0.4472 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2038 -0.4052 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4703 -0.3484 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4792 0.4417 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7567 0.4821 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7281 -0.4436 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0270 -0.3705 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0380 0.3498 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3120 0.4615 0.0795 C 1 0 0 0 0 0 0 0 0 0 0 0
-8.2836 -0.5314 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5780 -0.3813 0.0553 C 1 0 0 0 0 0 0 0 0 0 0 0
-9.5555 0.3030 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6521 1.0759 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6262 1.0650 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6388 -1.1067 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6625 -1.0371 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9564 -1.0467 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8860 -1.1189 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9478 1.0940 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8859 1.0746 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1700 1.1517 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1169 1.0488 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1796 -1.0558 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2282 -1.0631 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4993 -0.9674 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4597 -1.0443 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4689 1.0923 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5094 1.0917 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7953 1.1429 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7233 1.1293 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7192 -1.1138 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6955 -1.0816 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0334 -1.0528 -0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0102 -0.9959 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0910 0.9517 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0279 1.0546 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3334 1.1124 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3104 1.1170 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3055 -1.2399 -0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2479 -1.1198 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4633 0.2620 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6081 -1.0149 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6332 -1.0271 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6352 0.8794 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5771 1.0015 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4344 -0.3451 0.1759 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 17 1 0 0 0 0
1 18 1 0 0 0 0
2 4 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
M ISO 2 13 13 15 13
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1,2-13C2)hexadecane
4.2 InChI
InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3/i1+1,3+1
4.3 InChIKey
DCAYPVUWAIABOU-ZKDXJZICSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCCC
4.5 Isomeric SMILES
CCCCCCCCCCCCCC[13CH2][13CH3]
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)
