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1,3-Diethylbenzene
CAS: 141-93-5 | C10H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
141-93-5
Molecular Formula:
C10H14
Molecular Weight:
134.22199999999998 g/mol
Names and Synonyms:
1,3-Diethylbenzene
Benzene, 1,3-diethyl-
Benzene, m-diethyl-
1,3-Diethylbenzene
m-Diethylbenzene
m-Ethylethylbenzene
m-Diethylbenzene
NSC 62102
1-Ethyl-3-ethylbenzene
Identifiers:
SMILES:
CCc1cccc(CC)c1
InChI:
InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 134.22 g/mol | Legacy Database |
| density | 0.86 g/cm³ | Legacy Database |
| cas-boiling-point | 181.1 °C None | Legacy Database |
| cas-canonical-smile | C=1C=C(C=C(C1)CC)CC None | Legacy Database |
| cas-density | 0.8602 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AFZZYIJIWUTJFO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -83.9 °C None | Legacy Database |
| cas-name | 1,3-Diethylbenzene None | Legacy Database |
| LogP | 2.811400000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.22199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.109550448 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.19800000000003 | RDKit |
