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Molecule
2,4,6-Trimethylbenzeneacetonitrile
CAS: 34688-71-6 · C11H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34688-71-6
- Molecular Formula
- C11H13N
- Molecular Mass
- 159.23 g/mol
Identifiers
CAS Registry Number
34688-71-6
SMILES
Cc1cc(C)c(CC#N)c(C)c1
InChI Key
SDKQOGSGNPGPRN-UHFFFAOYSA-N
InChI
InChI=1S/C11H13N/c1-8-6-9(2)11(4-5-12)10(3)7-8/h6-7H,4H2,1-3H3
Names and Synonyms
- 2,4,6-Trimethylbenzeneacetonitrile Synonym
- (2,4,6-Trimethylphenyl)acetonitrile Synonym
- Benzeneacetonitrile, 2,4,6-trimethyl- Synonym
- Acetonitrile, mesityl- Synonym
- 2,4,6-Trimethylbenzeneacetonitrile Synonym
- 2,4,6-Trimethylbenzyl cyanide Synonym
- Mesitylacetonitrile Synonym
- 2-(2,4,6-Trimethylphenyl)ethanenitrile Synonym
- 2-Mesitylacetonitrile Synonym
- 2-(2,4,6-Trimethylphenyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.23 g/mol | CAS Common Chemistry |
| 159.232 g/mol | RDKit | |
| Canonical SMILES | N#CCC=1C(=CC(=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13N/c1-8-6-9(2)11(4-5-12)10(3)7-8/h6-7H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SDKQOGSGNPGPRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79 °C | CAS Common Chemistry |
| Name | 2,4,6-Trimethylbenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.6779400000000013 | RDKit |
| 2.6779 | RDKit | |
| Molar Refractivity | 49.97000000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 159.104799416 g/mol | RDKit |
| Boiling Point | 150-155 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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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MW = 159.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13N.
