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1,4-Diethylbenzene
CAS: 105-05-5 | C10H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105-05-5
Molecular Formula:
C10H14
Molecular Mass:
134.22 g/mol
Names and Synonyms:
1,4-Diethylbenzene
Benzene, 1,4-diethyl-
Benzene, p-diethyl-
p-Xylene, α,α′-dimethyl-
1,4-Diethylbenzene
p-Diethylbenzene
p-Ethylethylbenzene
Identifiers:
SMILES:
CCc1ccc(CC)cc1
InChI:
InChI=1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3
Key Properties
Boiling Point
183.7 °C
CAS Common Chemistry
Melting Point
-42.83 °C
CAS Common Chemistry
Density
0.86 g/cm³
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 | 134.22 g/mol | CAS Common Chemistry |
| 134.22199999999998 g/mol | RDKit | |
| 134.109550448 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8620 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 183.7 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(C=CC1CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DSNHSQKRULAAEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -42.83 °C | CAS Common Chemistry |
| Name | 1,4-Diethylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.811400000000001 | RDKit |
| Molar Refractivity | 45.19800000000003 | RDKit |
