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Molecule
1-Ethyl-3-Methylbenzene
CAS: 620-14-4 · C9H12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 620-14-4
- Molecular Formula
- C9H12
- Molecular Mass
- 120.19 g/mol
Identifiers
CAS Registry Number
620-14-4
SMILES
CCc1cccc(C)c1
InChI Key
ZLCSFXXPPANWQY-UHFFFAOYSA-N
InChI
InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
Names and Synonyms
- 1-Ethyl-3-Methylbenzene Synonym
- Benzene, 1-ethyl-3-methyl- Synonym
- Toluene, m-ethyl- Synonym
- 1-Ethyl-3-methylbenzene Synonym
- 3-Ethyltoluene Synonym
- 1-Methyl-3-ethylbenzene Synonym
- m-Ethylmethylbenzene Synonym
- 3-Methylethylbenzene Synonym
- m-Ethyltoluene Synonym
- m-Methylethylbenzene Synonym
- NSC 74176 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.19 g/mol | CAS Common Chemistry |
| 120.19499999999996 g/mol | RDKit | |
| 120.195 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.867 g/cm3 @ 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 |
| 2.5574 | RDKit | |
| 2.44 | chempirical lib | |
| Molar Refractivity | 40.557000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 120.093900384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 120.19 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12.
