3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 52 0 0 0 0 0 0 0999 V2000
0.0106 0.4314 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2551 -0.4279 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2699 -0.4383 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5475 0.3929 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5375 0.4179 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8126 -0.4663 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7965 -0.4519 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0737 0.4016 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0622 0.4069 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3388 -0.4589 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3560 -0.4133 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6331 0.3602 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6558 0.3888 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9321 -0.4491 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9137 -0.4775 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1843 0.4109 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1749 0.3727 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0030 1.0704 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0249 1.0938 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2722 -1.0822 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2238 -1.0825 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2638 -1.0892 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 -1.0900 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5246 1.0598 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 1.0348 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5494 1.0565 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5324 1.0815 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8037 -1.0715 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8205 -1.1610 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7768 -1.1051 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8149 -1.1005 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0703 1.0224 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0777 1.0816 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0683 1.0824 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0458 1.0399 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3313 -1.0959 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3344 -1.1304 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3188 -1.1333 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3881 -1.0063 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6364 1.0268 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6248 1.0100 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6483 0.9505 1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6840 1.1295 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9721 -1.0698 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9284 -1.1341 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9057 -1.0751 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9263 -1.1777 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1950 1.0155 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2397 1.0858 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0792 -0.2191 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2277 0.9648 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0629 -0.2657 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2060 1.0579 -0.7971 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 18 1 0 0 0 0
1 19 1 0 0 0 0
2 4 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 5 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 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
17 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
heptadecane
4.2 InChI
InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3
4.3 InChIKey
NDJKXXJCMXVBJW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCCCC
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)
