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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 Mass:
106.17 g/mol
Names and Synonyms:
Ethylbenzene
Benzene, ethyl-
Ethylbenzene
EB
Ethylbenzol
Phenylethane
α-Methyltoluene
NSC 406903
1-Ethylbenzene
Identifiers:
SMILES:
CCc1ccccc1
InChI:
InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
Key Properties
Boiling Point
136.1 °C
CAS Common Chemistry
Melting Point
-94.9 °C
CAS Common Chemistry
Density
0.87 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 | 106.17 g/mol | CAS Common Chemistry |
| 106.16799999999996 g/mol | RDKit | |
| 106.07825032 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8670 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethylbenzene | CAS Common Chemistry |
| Boiling Point | 136.1 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YNQLUTRBYVCPMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -94.9 °C | CAS Common Chemistry |
| Name | Ethylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.2490000000000006 | RDKit |
| Molar Refractivity | 35.82 | RDKit |
