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2,4,6-Trimethylbenzeneacetonitrile
CAS: 34688-71-6 | C11H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34688-71-6
Molecular Formula:
C11H13N
Molecular Mass:
159.23 g/mol
Names and Synonyms:
2,4,6-Trimethylbenzeneacetonitrile
(2,4,6-Trimethylphenyl)acetonitrile
Benzeneacetonitrile, 2,4,6-trimethyl-
Acetonitrile, mesityl-
2,4,6-Trimethylbenzeneacetonitrile
2,4,6-Trimethylbenzyl cyanide
Mesitylacetonitrile
2-(2,4,6-Trimethylphenyl)ethanenitrile
2-Mesitylacetonitrile
2-(2,4,6-Trimethylphenyl)acetonitrile
Identifiers:
SMILES:
Cc1cc(C)c(CC#N)c(C)c1
InChI:
InChI=1S/C11H13N/c1-8-6-9(2)11(4-5-12)10(3)7-8/h6-7H,4H2,1-3H3
Key Properties
Boiling Point
150-155 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
79 °C
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 | 159.23 g/mol | CAS Common Chemistry |
| 159.232 g/mol | RDKit | |
| 159.104799416 g/mol | RDKit | |
| Boiling Point | 150-155 °C @ Press: 15 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 49.97000000000003 | RDKit |
