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1,2-Diethoxybenzene
CAS: 2050-46-6 | C10H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2050-46-6
Molecular Formula:
C10H14O2
Molecular Mass:
166.22 g/mol
Names and Synonyms:
1,2-Diethoxybenzene
Benzene, 1,2-diethoxy-
Benzene, o-diethoxy-
1,2-Diethoxybenzene
o-Diethoxybenzene
Catechol diethyl ether
NSC 6189
Identifiers:
SMILES:
CCOc1ccccc1OCC
InChI:
InChI=1S/C10H14O2/c1-3-11-9-7-5-6-8-10(9)12-4-2/h5-8H,3-4H2,1-2H3
Key Properties
Boiling Point
219 °C
CAS Common Chemistry
Melting Point
44 °C
CAS Common Chemistry
Density
1.02 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.22 g/mol | CAS Common Chemistry |
| 166.21999999999994 g/mol | RDKit | |
| 166.099379688 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0169 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 219 °C | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=CC=CC1OCC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O2/c1-3-11-9-7-5-6-8-10(9)12-4-2/h5-8H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QZYDOKBVZJLQCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44 °C | CAS Common Chemistry |
| Name | 1,2-Diethoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.484000000000001 | RDKit |
| Molar Refractivity | 48.78000000000003 | RDKit |
