3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 42 0 0 0 0 0 0 0999 V2000
5.1359 -0.0286 -0.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4876 -1.3510 0.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4031 -0.3195 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1455 0.4848 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7024 0.4128 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1861 -0.1632 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9585 -0.4219 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4463 0.6127 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2876 0.2223 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7429 -0.1196 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5085 -0.6302 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9653 0.7084 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7995 0.0495 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3153 0.6945 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5257 -0.1509 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3967 -0.5557 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3704 -1.2761 0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1377 0.6753 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2084 1.4665 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7584 1.3463 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6867 0.6924 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1932 -0.3219 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2320 -1.1597 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9931 -0.6583 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8647 -1.3814 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4329 1.5873 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4184 0.8133 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2725 0.4173 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3752 1.1971 -0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7806 -1.0844 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7757 -0.3546 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5387 -0.8140 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4317 -1.6057 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9562 0.9272 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9618 1.6546 -0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6603 -0.5758 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9200 1.0155 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8127 0.2186 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3118 0.9183 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3437 1.6327 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5123 -0.4346 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4587 0.3777 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5192 -1.1023 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 43 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-undecoxyethanol
4.2 InChI
InChI=1S/C13H28O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14/h14H,2-13H2,1H3
4.3 InChIKey
KLMGMPDXSPSCOC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCOCCO
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)
