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1,3-Diethoxybenzene
CAS: 2049-73-2 | C10H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2049-73-2
Molecular Formula:
C10H14O2
Molecular Mass:
166.22 g/mol
Names and Synonyms:
1,3-Diethoxybenzene
Benzene, 1,3-diethoxy-
Benzene, m-diethoxy-
1,3-Diethoxybenzene
Resorcinol diethyl ether
m-Diethoxybenzene
NSC 4888
2,4-Diethoxybenzene
Identifiers:
SMILES:
CCOc1cccc(OCC)c1
InChI:
InChI=1S/C10H14O2/c1-3-11-9-6-5-7-10(8-9)12-4-2/h5-8H,3-4H2,1-2H3
Key Properties
Boiling Point
235 °C
CAS Common Chemistry
Melting Point
12.4 °C
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 |
| 166.21999999999997 g/mol | RDKit | |
| 166.099379688 g/mol | RDKit | |
| Boiling Point | 235 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=CC(OCC)=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O2/c1-3-11-9-6-5-7-10(8-9)12-4-2/h5-8H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MKGFYMKFBCWNCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 12.4 °C | CAS Common Chemistry |
| Name | 1,3-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 | 2.484 | RDKit |
| Molar Refractivity | 48.78000000000003 | RDKit |
