3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
36 35 0 1 0 0 0 0 0999 V2000
-3.5791 -1.3746 -0.4424 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3312 0.5439 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9476 -0.1958 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5748 -0.2831 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2291 0.5845 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8890 0.4224 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5286 -0.1425 0.2711 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1699 -0.3480 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7478 0.7172 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4480 0.4283 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0694 0.0299 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6888 -0.3821 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3768 1.5069 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3119 0.7580 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9219 -0.4088 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9733 -1.1644 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5316 -1.2397 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5741 -0.5196 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2315 0.7976 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1950 1.5511 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9153 1.3864 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8895 0.6549 -1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5340 -0.3762 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1603 -0.6067 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1697 -1.2945 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7001 1.6696 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7381 0.9479 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4620 1.3675 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4686 0.6886 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9065 0.6930 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1910 -0.8887 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1312 -0.2247 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5916 0.1903 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7123 -0.6321 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7192 -1.3143 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5869 -1.1701 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 36 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
undecan-3-ol
4.2 InChI
InChI=1S/C11H24O/c1-3-5-6-7-8-9-10-11(12)4-2/h11-12H,3-10H2,1-2H3
4.3 InChIKey
HCARCYFXWDRVBZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC(CC)O
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)
