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Molecule
1,3-Dimethyl-4-Ethylbenzene
CAS: 874-41-9 · C10H14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 874-41-9
- Molecular Formula
- C10H14
- Molecular Mass
- 134.22 g/mol
Identifiers
CAS Registry Number
874-41-9
SMILES
CCc1ccc(C)cc1C
InChI Key
MEMBJMDZWKVOTB-UHFFFAOYSA-N
InChI
InChI=1S/C10H14/c1-4-10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3
Names and Synonyms
- 1,3-Dimethyl-4-Ethylbenzene Systematic Name
- m-Xylene, 4-ethyl- Synonym
- 1-Ethyl-2,4-dimethylbenzene Synonym
- 1,3-Dimethyl-4-ethylbenzene Synonym
- 4-Ethyl-m-xylene Synonym
- Benzene, 1-ethyl-2,4-dimethyl- Synonym
- 2,4-Dimethylethylbenzene Synonym
- NSC 74184 Synonym
- 2,4-Dimethyl-1-ethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.22 g/mol | CAS Common Chemistry |
| 134.22199999999998 g/mol | RDKit | |
| 134.222 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8759 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 188.4 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(C(=CC1C)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H14/c1-4-10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MEMBJMDZWKVOTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -62.9 °C | CAS Common Chemistry |
| Name | 1,3-Dimethyl-4-ethylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.8658400000000013 | RDKit |
| 2.8658 | RDKit | |
| 2.83 | chempirical lib | |
| Molar Refractivity | 45.294000000000025 cm³/mol | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Exact Mass | 134.109550448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 134.22 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14.
