3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 37 0 1 0 0 0 0 0999 V2000
1.1831 -0.0490 0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6112 -0.8503 1.2794 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9924 0.0286 0.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2401 0.0132 0.2419 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5110 -0.4090 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2625 1.4696 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0123 -0.2821 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7894 -0.3305 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0416 -0.7675 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4050 2.5355 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3369 -0.3236 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5941 -0.0155 0.1190 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3106 -0.7165 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8550 -0.3028 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1571 -0.6227 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6274 0.1989 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3923 -1.4457 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3397 1.6667 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0745 1.5911 1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0225 0.3359 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0313 -1.3341 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6737 -0.9570 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9459 0.6964 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9033 -1.7908 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1711 -0.1270 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3450 2.4305 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5773 2.5023 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4026 3.5294 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 -1.3840 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3182 0.2872 -1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5783 1.0195 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2308 -1.3758 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5025 0.3006 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1714 -1.0383 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9265 -1.3657 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8822 0.2936 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4243 -0.6464 1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7787 -0.1650 -0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 37 1 0 0 0 0
3 14 1 0 0 0 0
3 38 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 13 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
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-(2-ethylhexoxy)propane-1,2-diol
4.2 InChI
InChI=1S/C11H24O3/c1-3-5-6-10(4-2)8-14-9-11(13)7-12/h10-13H,3-9H2,1-2H3
4.3 InChIKey
NCZPCONIKBICGS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(CC)COCC(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)
