3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
33 32 0 0 0 0 0 0 0999 V2000
-0.3222 -0.7217 -0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2979 -1.8878 -0.1025 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7905 1.3673 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2608 0.2880 -1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8618 0.8063 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6387 1.9510 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6691 -0.9059 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3863 -1.7916 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8691 -1.4479 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1103 -0.2127 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6894 0.8993 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1692 1.0498 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6167 0.6058 -0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2350 2.1692 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5131 0.7062 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0716 -0.0847 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4556 0.0691 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3047 1.6127 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6682 0.3323 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2174 1.2234 1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8340 2.3084 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9897 2.8051 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2564 -2.7088 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0221 -1.9524 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3992 -2.2807 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2694 -1.3741 -0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8054 -0.2372 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8413 1.7395 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5303 0.5304 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0958 2.1112 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9618 0.7738 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7325 -0.4599 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2733 1.1687 -0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 7 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 14 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(Z)-hex-3-enyl] 3-methylbutanoate
4.2 InChI
InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-
4.3 InChIKey
AIQLNKITFBJPFO-WAYWQWQTSA-N
4.4 Canonical SMILES
CCC=CCCOC(=O)CC(C)C
4.5 Isomeric SMILES
CC/C=C\CCOC(=O)CC(C)C
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)
