3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 43 0 0 0 0 0 0 0999 V2000
-0.0186 0.9624 0.8627 P 0 0 0 0 0 0 0 0 0 0 0 0
1.2473 1.2399 -0.1099 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2877 1.2056 -0.1148 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0025 -0.6395 1.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0321 1.7824 2.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5653 1.3354 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6053 1.2384 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0350 -2.9584 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5508 1.0076 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5864 0.9382 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0167 -1.5280 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9957 1.0918 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0326 0.9864 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0669 -3.9720 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0032 1.3791 -1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0494 1.3286 -1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1287 -5.3979 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3510 0.7285 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4405 2.3795 -1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4916 2.2805 -1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3859 0.6247 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9063 -3.0941 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8442 -3.1270 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6409 -0.0393 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7102 1.6430 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7650 1.5697 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6505 -0.1106 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9037 -1.3352 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8722 -1.3600 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1086 0.0511 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2151 1.7280 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2393 1.5898 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1491 -0.0654 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9385 -3.7872 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -3.8554 -1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8313 0.7336 -2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9381 2.4212 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0208 1.1996 -0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9812 2.3838 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8901 0.7210 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0645 1.1391 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0287 -5.5560 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7445 -5.6265 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1493 -6.1071 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
2 9 1 0 0 0 0
3 10 1 0 0 0 0
4 11 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
tributyl phosphate
4.2 InChI
InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3
4.3 InChIKey
STCOOQWBFONSKY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOP(=O)(OCCCC)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)
