3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 38 0 0 0 0 0 0 0999 V2000
0.3720 -0.7968 -1.3431 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8374 2.1888 0.2176 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7938 -0.0379 0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2953 -1.9436 -0.2552 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0417 1.3644 -1.9240 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2876 -1.6843 0.6760 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9535 -0.0478 0.8841 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1612 0.0796 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5255 0.5745 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6206 -0.6912 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6393 1.2668 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5536 -0.5299 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0909 -0.8284 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5805 3.3514 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8647 -0.9836 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6544 -2.1988 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7107 4.2657 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1648 -0.2862 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2988 -3.0627 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4469 1.0691 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9130 1.3151 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5697 -0.1756 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2184 -1.6977 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4904 -1.1463 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0556 3.8731 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5758 3.0513 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6860 -1.7991 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9168 -1.3904 1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6360 -2.7358 -1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2150 -1.2712 -0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2178 3.7511 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7227 4.5594 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2752 5.1670 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1213 0.1418 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3484 0.5436 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0069 -0.9819 -0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7280 -3.9857 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3219 -2.5464 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3234 -3.3234 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 24 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 11 2 0 0 0 0
6 12 2 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
4.2 InChI
InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3
4.3 InChIKey
DOOTYTYQINUNNV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)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)
