3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
33 32 0 1 0 0 0 0 0999 V2000
1.1609 1.9966 0.8431 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3363 -1.2454 -0.6017 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0524 -0.0905 1.3748 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2871 0.8193 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1322 0.3485 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3232 -0.3089 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1812 1.4674 -0.4858 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7395 0.1545 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6035 0.9760 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7295 -1.0104 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1455 -0.5502 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0190 -0.1515 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7394 -2.4055 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3068 1.2738 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5779 1.6028 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1490 -0.0980 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3829 -0.4461 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3236 -0.7563 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0206 -1.0983 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9185 2.2764 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7439 0.6041 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0519 0.9332 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3324 1.7829 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6752 0.6481 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4339 -1.7782 0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7124 -1.4762 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2048 -0.1060 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4834 0.1941 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8360 -1.3986 0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7938 2.7342 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6415 -2.1915 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9635 -3.2006 -0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9282 -2.7399 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 30 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 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
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
methyl 3-hydroxynonanoate
4.2 InChI
InChI=1S/C10H20O3/c1-3-4-5-6-7-9(11)8-10(12)13-2/h9,11H,3-8H2,1-2H3
4.3 InChIKey
KHCQOQFCKCGHHU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCC(CC(=O)OC)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)
