3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
34 33 0 0 0 0 0 0 0999 V2000
4.7274 -1.3439 -0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7231 0.4266 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3922 -0.3302 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9856 -0.4409 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8326 0.5867 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2796 0.3682 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1305 -0.2269 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5040 -0.5476 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3723 0.6605 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7955 0.2517 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6790 -0.1149 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9380 0.7107 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7745 1.0980 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7273 1.0704 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3606 -0.9481 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3522 -1.0184 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0120 -1.0553 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9226 -1.1336 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8315 1.2364 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7794 1.2368 -0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2561 0.9818 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3512 1.0547 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1141 -0.8971 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1913 -0.8689 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4475 -1.2171 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5199 -1.1776 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3282 1.2829 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4027 1.3204 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8980 0.9071 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8259 0.8711 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6576 -0.4222 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9457 1.2998 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8116 0.0529 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9865 1.3694 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 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
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
undecan-2-one
4.2 InChI
InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3
4.3 InChIKey
KYWIYKKSMDLRDC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCC(=O)C
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)
