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1-Ethyl-3-Methylbenzene
CAS: 620-14-4 | C9H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
620-14-4
Molecular Formula:
C9H12
Molecular Mass:
120.19 g/mol
Names and Synonyms:
1-Ethyl-3-Methylbenzene
Benzene, 1-ethyl-3-methyl-
Toluene, m-ethyl-
1-Ethyl-3-methylbenzene
3-Ethyltoluene
1-Methyl-3-ethylbenzene
m-Ethylmethylbenzene
3-Methylethylbenzene
m-Ethyltoluene
m-Methylethylbenzene
NSC 74176
Identifiers:
SMILES:
CCc1cccc(C)c1
InChI:
InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
Key Properties
Boiling Point
161.3 °C
CAS Common Chemistry
Melting Point
-95.5 °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 | 120.19 g/mol | CAS Common Chemistry |
| 120.19499999999996 g/mol | RDKit | |
| 120.093900384 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.867 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 161.3 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(C=C(C1)CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZLCSFXXPPANWQY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -95.5 °C | CAS Common Chemistry |
| Name | 1-Ethyl-3-methylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.5574200000000005 | RDKit |
| Molar Refractivity | 40.557000000000016 | RDKit |
