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Molecule
1,3-Dimethoxybenzene
CAS: 151-10-0 · C8H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 151-10-0
- Molecular Formula
- C8H10O2
- Molecular Mass
- 138.17 g/mol
Identifiers
CAS Registry Number
151-10-0
SMILES
COc1cccc(OC)c1
InChI Key
DPZNOMCNRMUKPS-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3
Names and Synonyms
- 1,3-Dimethoxybenzene Synonym
- Benzene, 1,3-dimethoxy- Synonym
- Benzene, m-dimethoxy- Synonym
- 1,3-Dimethoxybenzene Synonym
- m-Dimethoxybenzene Synonym
- Resorcinol dimethyl ether Synonym
- 3-Methoxyanisole Synonym
- m-Methoxyanisole Synonym
- NSC 8699 Synonym
- 3-Methoxyphenyl methyl ether Synonym
- 2,4-Dimethoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.17 g/mol | CAS Common Chemistry |
| 138.166 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.965 g/cm3 @ 13 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Dimethoxybenzene | CAS Common Chemistry |
| Boiling Point | 217.5 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=CC(OC)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DPZNOMCNRMUKPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -52 °C | CAS Common Chemistry |
| Name | 1,3-Dimethoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.7038 | RDKit |
| Molar Refractivity | 39.546000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 138.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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.
External Resources
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MW = 138.17 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O2.
