3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 47 0 0 0 0 0 0 0999 V2000
9.4636 0.3361 0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6311 0.3967 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6595 -0.4292 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9356 -0.4073 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9254 0.4287 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1907 0.4688 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2161 -0.3973 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4615 -0.3832 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5146 0.4088 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7486 0.4460 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7734 -0.4604 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0548 -0.3527 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0700 0.3471 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3341 0.4777 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3253 -0.5146 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5915 -0.3652 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6203 1.0196 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6311 1.0884 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7003 -1.0769 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6304 -1.0896 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9338 -1.0521 0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9645 -1.0708 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8845 1.0668 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9541 1.0983 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2048 1.1097 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1644 1.1295 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2637 -1.0077 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1625 -1.1003 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 -1.0418 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4918 -1.0333 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5514 1.1469 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5018 0.9718 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7839 1.1009 -0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7020 1.1072 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7659 -1.0466 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7509 -1.1785 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1258 -0.9852 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9980 -1.0358 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0765 0.9624 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1070 1.0581 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4321 1.1224 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2532 1.1396 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3531 -1.1864 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3726 -1.1094 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5425 -0.9919 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7239 -1.0176 -0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4734 0.2779 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2486 -0.2376 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 48 1 0 0 0 0
2 3 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 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
pentadecan-1-ol
4.2 InChI
InChI=1S/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3
4.3 InChIKey
REIUXOLGHVXAEO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCCO
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)
