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2-Ethenyl-1,3,5-Trimethylbenzene
CAS: 769-25-5 | C11H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
769-25-5
Molecular Formula:
C11H14
Molecular Weight:
146.23299999999998 g/mol
Names and Synonyms:
2-Ethenyl-1,3,5-Trimethylbenzene
Benzene, 2-ethenyl-1,3,5-trimethyl-
Styrene, 2,4,6-trimethyl-
2-Ethenyl-1,3,5-trimethylbenzene
2,4,6-Trimethylstyrene
Mesitylethylene
Vinylmesitylene
2-Vinylmesitylene
NSC 51012
1,3,5-Trimethyl-2-vinylbenzene
Identifiers:
SMILES:
C=Cc1c(C)cc(C)cc1C
InChI:
InChI=1S/C11H14/c1-5-11-9(3)6-8(2)7-10(11)4/h5-7H,1H2,2-4H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.23299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.109550448 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 3.2548600000000016 | RDKit |
| molecular_mass | 146.23 g/mol | Legacy Database |
| density | 0.91 g/cm³ | Legacy Database |
| cas-boiling-point | 209 °C None | Legacy Database |
| cas-canonical-smile | C=CC=1C(=CC(=CC1C)C)C None | Legacy Database |
| cas-density | 0.906 g/cm3 @ Temp: 21 °C None | Legacy Database |
| cas-inchi | InChI=1S/C11H14/c1-5-11-9(3)6-8(2)7-10(11)4/h5-7H,1H2,2-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PDELBHCVXBSVPJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -37 °C None | Legacy Database |
| cas-name | 2-Ethenyl-1,3,5-trimethylbenzene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 50.74400000000003 | RDKit |
