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1,3-Dimethyl-4-Ethylbenzene
CAS: 874-41-9 | C10H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
874-41-9
Molecular Formula:
C10H14
Molecular Weight:
134.22199999999998 g/mol
Names and Synonyms:
1,3-Dimethyl-4-Ethylbenzene
2,4-Dimethyl-1-ethylbenzene
NSC 74184
2,4-Dimethylethylbenzene
4-Ethyl-m-xylene
1,3-Dimethyl-4-ethylbenzene
1-Ethyl-2,4-dimethylbenzene
m-Xylene, 4-ethyl-
Benzene, 1-ethyl-2,4-dimethyl-
Identifiers:
SMILES:
CCc1ccc(C)cc1C
InChI:
InChI=1S/C10H14/c1-4-10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 134.22 g/mol | Legacy Database |
| density | 0.88 g/cm³ | Legacy Database | |
| cas-boiling-point | 188.4 °C | Legacy Database | |
| cas-canonical-smile | C=1C=C(C(=CC1C)C)CC | Legacy Database | |
| cas-density | 0.8759 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C10H14/c1-4-10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3 | Legacy Database | |
| cas-inchi-key | InChIKey=MEMBJMDZWKVOTB-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -62.9 °C | Legacy Database | |
| cas-name | 1,3-Dimethyl-4-ethylbenzene | Legacy Database | |
| LogP | 2.8658400000000013 | RDKit | |
| Molecular | Molecular Weight | 134.22199999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 134.109550448 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Molar | Molar Refractivity | 45.294000000000025 | RDKit |
