3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
20 20 0 0 0 0 0 0 0999 V2000
1.6839 0.5011 -0.4515 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9542 1.4496 0.1608 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4095 0.0696 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7353 -0.3016 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6318 0.9922 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1449 -1.2955 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9377 0.5497 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1611 -1.7379 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2024 -0.8154 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9136 0.5881 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0336 -1.0473 -0.6617 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4326 -0.8073 1.0090 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.4185 2.0547 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9217 -2.0478 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3685 -2.8010 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2179 -1.1662 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2588 1.1218 -0.4740 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6271 1.3483 1.1520 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7445 0.0026 0.8216 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5917 2.3466 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 7 1 0 0 0 0
2 20 1 0 0 0 0
3 5 1 0 0 0 0
3 6 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 2 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
8 9 2 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
M ISO 5 11 2 12 2 17 2 18 2 19 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-(1,1,2,2,2-pentadeuterioethoxy)phenol
4.2 InChI
InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3/i1D3,2D2
4.3 InChIKey
VBIKLMJHBGFTPV-ZBJDZAJPSA-N
4.4 Canonical SMILES
CCOC1=CC=CC(=C1)O
4.5 Isomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])OC1=CC=CC(=C1)O
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)