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Molecule
1,3-Diethoxybenzene
CAS: 2049-73-2 · C10H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2049-73-2
- Molecular Formula
- C10H14O2
- Molecular Mass
- 166.22 g/mol
Identifiers
CAS Registry Number
2049-73-2
SMILES
CCOc1cccc(OCC)c1
InChI Key
MKGFYMKFBCWNCP-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O2/c1-3-11-9-6-5-7-10(8-9)12-4-2/h5-8H,3-4H2,1-2H3
Names and Synonyms
- 1,3-Diethoxybenzene Synonym
- Benzene, 1,3-diethoxy- Synonym
- Benzene, m-diethoxy- Synonym
- 1,3-Diethoxybenzene Synonym
- Resorcinol diethyl ether Synonym
- m-Diethoxybenzene Synonym
- NSC 4888 Synonym
- 2,4-Diethoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.22 g/mol | CAS Common Chemistry |
| 166.21999999999997 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 |
| 2.25 | chempirical lib | |
| Molar Refractivity | 48.78000000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 166.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 166.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O2.
