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Ethylbenzene
CAS: 100-41-4 | C8H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-41-4
Molecular Formula:
C8H10
Molecular Weight:
106.16799999999996 g/mol
Names and Synonyms:
Ethylbenzene
α-Methyltoluene
Phenylethane
Benzene, ethyl-
1-Ethylbenzene
Ethylbenzol
NSC 406903
Ethylbenzene
EB
Identifiers:
SMILES:
CCc1ccccc1
InChI:
InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 106.16799999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 106.07825032 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2490000000000006 | RDKit |
| molecular_mass | 106.17 g/mol | Legacy Database |
| density | 0.87 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Ethylbenzene None | Legacy Database |
| cas-boiling-point | 136.1 °C None | Legacy Database |
| cas-canonical-smile | C=1C=CC(=CC1)CC None | Legacy Database |
| cas-density | 0.8670 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YNQLUTRBYVCPMQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -94.9 °C None | Legacy Database |
| cas-name | Ethylbenzene None | Legacy Database |
| wikipedia-name | Ethylbenzene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.82 | RDKit |
