3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
32 31 0 0 0 0 0 0 0999 V2000
1.2092 0.2695 -0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0410 -1.7189 -0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4556 -0.3460 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6685 0.5884 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1306 0.4114 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9758 -0.1949 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5957 0.5417 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4432 -0.4526 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9482 -0.1632 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0785 -0.4970 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1821 0.7304 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0970 0.8314 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4787 -0.9314 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5176 -1.0675 -0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6611 1.1535 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5993 1.3171 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0941 0.9829 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0575 1.1076 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0630 -0.9039 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9754 -0.7803 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4899 1.2252 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5285 1.1694 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5171 -1.1186 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4645 -1.0511 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0401 -0.8560 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0230 -0.7584 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1415 1.4297 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2303 1.3103 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1057 0.1494 0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0699 1.4190 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0529 1.5218 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0558 0.3052 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
butyl hexanoate
4.2 InChI
InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3
4.3 InChIKey
RPRPDTXKGSIXMD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC(=O)OCCCC
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)
