Back to Search
Molecule
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
Identifiers
CAS Registry Number
100-41-4
SMILES
CCc1ccccc1
InChI Key
YNQLUTRBYVCPMQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
Names and Synonyms
- Ethylbenzene Common Name
- Benzene, ethyl- Synonym
- Ethylbenzene Synonym
- EB Synonym
- Ethylbenzol Synonym
- Phenylethane Synonym
- α-Methyltoluene Synonym
- NSC 406903 Synonym
- 1-Ethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.17 g/mol | CAS Common Chemistry |
| 106.16799999999996 g/mol | RDKit | |
| 106.168 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8670 g/cm3 @ 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 |
| 2.249 | RDKit | |
| 2.05 | chempirical lib | |
| Molar Refractivity | 35.82 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 106.07825032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 106.17 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10.
