3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 50 0 0 0 0 0 0 0999 V2000
10.0552 -0.4067 -0.1201 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0337 -0.3800 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2301 0.4825 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3286 0.4372 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5251 -0.3373 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5933 -0.4239 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8256 0.4694 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8517 0.4435 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1140 -0.3550 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1188 -0.4135 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4176 0.4492 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3759 0.4510 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6724 -0.4264 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6443 -0.4067 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9397 0.4235 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9118 0.4353 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1889 -0.4420 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0279 -0.9852 1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0178 -1.0812 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2407 1.1557 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2022 1.1170 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3666 1.1075 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3073 1.0757 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5540 -0.9694 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4949 -1.0208 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6312 -1.0498 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5554 -1.0992 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8795 1.1202 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7808 1.1341 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8189 1.0527 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8776 1.1352 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0754 -0.9775 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1364 -1.0471 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1604 -1.0053 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0849 -1.1215 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4224 1.1009 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4398 1.1061 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4026 1.1710 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3450 1.0283 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7014 -1.0316 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6291 -1.1216 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6709 -1.0105 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6341 -1.1240 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0004 1.1041 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9030 1.0425 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9295 1.0195 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9724 1.1218 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1741 -1.1104 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2733 -1.0531 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0828 0.1857 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8359 0.1705 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 51 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
hexadecan-1-ol
4.2 InChI
InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3
4.3 InChIKey
BXWNKGSJHAJOGX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCCCO
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)
