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1-Ethyl-2-Methylbenzene
CAS: 611-14-3 | C9H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
611-14-3
Molecular Formula:
C9H12
Molecular Weight:
120.19499999999996 g/mol
Names and Synonyms:
1-Ethyl-2-Methylbenzene
2-Methyl-1-ethylbenzene
NSC 405731
2-Methylethylbenzene
o-Ethylmethylbenzene
o-Methylethylbenzene
o-Ethyltoluene
1-Methyl-2-ethylbenzene
2-Ethyltoluene
1-Ethyl-2-methylbenzene
Toluene, o-ethyl-
Benzene, 1-ethyl-2-methyl-
Identifiers:
SMILES:
CCc1ccccc1C
InChI:
InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
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 | 120.19 g/mol | Legacy Database |
| density | 0.88 g/cm³ | Legacy Database |
| cas-boiling-point | 165.2 °C None | Legacy Database |
| cas-canonical-smile | C=1C=CC(=C(C1)C)CC None | Legacy Database |
| cas-density | 0.8841 g/cm3 @ Temp: 15.700009765625 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HYFLWBNQFMXCPA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -80.8 °C None | Legacy Database |
| cas-name | 1-Ethyl-2-methylbenzene None | Legacy Database |
| LogP | 2.5574200000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.19499999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.093900384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.557000000000016 | RDKit |
