3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 42 0 1 0 0 0 0 0999 V2000
-3.2079 -0.1586 0.1811 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0097 1.7642 -0.2664 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5589 -1.4219 -0.7508 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0074 -0.5760 0.2380 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9457 0.4153 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1850 -0.4619 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6593 -0.3847 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4695 0.3333 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4211 0.4828 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7423 -0.5049 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8603 -0.3051 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0248 0.2835 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2604 -0.5729 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0700 0.5739 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4338 0.5593 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6168 -0.3778 0.2238 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9431 0.3514 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9768 1.2568 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9506 0.8384 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1942 -0.8710 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1459 -1.3124 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6451 -0.7902 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6381 -1.2386 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4428 0.7607 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5113 1.1774 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4574 1.3505 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4282 0.8757 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6939 -1.3592 -0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7762 -0.9181 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8746 -0.6950 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9246 -1.1406 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0249 0.6513 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0663 1.1595 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3046 -0.9262 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1664 0.0079 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2630 -1.4449 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4727 1.3844 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4539 0.9647 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5581 -0.8664 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0473 1.1556 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0393 0.7676 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6013 -1.0131 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8376 -0.0826 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 14 2 0 0 0 0
3 16 1 0 0 0 0
3 42 1 0 0 0 0
4 17 1 0 0 0 0
4 43 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,3-dihydroxypropyl decanoate
4.2 InChI
InChI=1S/C13H26O4/c1-2-3-4-5-6-7-8-9-13(16)17-11-12(15)10-14/h12,14-15H,2-11H2,1H3
4.3 InChIKey
LKUNXBRZDFMZOK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCC(=O)OCC(CO)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)
