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Molecule
1-Ethyl-2-Methylbenzene
CAS: 611-14-3 · C9H12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 611-14-3
- Molecular Formula
- C9H12
- Molecular Mass
- 120.19 g/mol
Identifiers
CAS Registry Number
611-14-3
SMILES
CCc1ccccc1C
InChI Key
HYFLWBNQFMXCPA-UHFFFAOYSA-N
InChI
InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
Names and Synonyms
- 1-Ethyl-2-Methylbenzene Systematic Name
- Benzene, 1-ethyl-2-methyl- Synonym
- Toluene, o-ethyl- Synonym
- 1-Ethyl-2-methylbenzene Synonym
- 2-Ethyltoluene Synonym
- 1-Methyl-2-ethylbenzene Synonym
- o-Ethyltoluene Synonym
- o-Methylethylbenzene Synonym
- o-Ethylmethylbenzene Synonym
- 2-Methylethylbenzene Synonym
- NSC 405731 Synonym
- 2-Methyl-1-ethylbenzene 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 | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8841 g/cm3 @ 15.700009765625 °C | CAS Common Chemistry | |
| Boiling Point | 165.2 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=C(C1)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HYFLWBNQFMXCPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -80.8 °C | CAS Common Chemistry |
| Name | 1-Ethyl-2-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 = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12.
