3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 52 0 0 0 0 0 0 0999 V2000
6.0504 0.3657 -0.4460 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8569 -0.1223 1.4659 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7154 -0.0878 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6283 -1.1082 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0991 -0.5897 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2403 -0.5952 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2235 0.4074 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8428 -1.6297 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6152 -0.1232 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2255 -1.1290 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7038 0.8828 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3681 -2.1031 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0928 0.3694 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7563 -1.5923 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1741 1.3805 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1950 -0.3759 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5802 1.5367 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9766 1.8067 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6407 2.7070 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7076 0.1115 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5037 0.8616 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6513 -1.3226 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8326 -2.0508 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0961 -0.8150 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3105 -1.5323 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0283 0.3366 0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2228 -0.3613 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0366 1.3348 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1965 0.6664 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6225 -2.5688 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8418 -1.8480 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7912 -1.0694 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6637 -0.3358 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2227 -0.9230 -1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4176 -0.1719 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6650 1.0781 -1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5146 1.8364 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3539 -2.3365 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1832 -3.0457 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2973 -0.5716 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1315 0.1575 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5017 -2.3776 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7548 -1.3477 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0166 2.3223 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1834 1.5926 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1589 0.9923 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6813 1.3795 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9547 1.9531 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4204 2.6924 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6301 0.9480 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5051 2.8774 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0227 3.6263 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6471 2.5045 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 16 2 0 0 0 0
3 4 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 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
propan-2-yl tetradecanoate
4.2 InChI
InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3
4.3 InChIKey
AXISYYRBXTVTFY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC(=O)OC(C)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)
