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2,5-Dimethylstyrene
CAS: 2039-89-6 | C10H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2039-89-6
Molecular Formula:
C10H12
Molecular Weight:
132.206 g/mol
Names and Synonyms:
2,5-Dimethylstyrene
Benzene, 2-ethenyl-1,4-dimethyl-
Styrene, 2,5-dimethyl-
2-Ethenyl-1,4-dimethylbenzene
2,5-Dimethylstyrene
1,4-Dimethyl-2-vinylbenzene
NSC 73477
1,4-Dimethyl-2-ethenylbenzene
Identifiers:
SMILES:
C=Cc1cc(C)ccc1C
InChI:
InChI=1S/C10H12/c1-4-10-7-8(2)5-6-9(10)3/h4-7H,1H2,2-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| density | 0.90 g/cm³ | Legacy Database |
| cas-boiling-point | 82-83 °C @ Press: 23 Torr None | Legacy Database |
| cas-canonical-smile | C=CC1=CC(=CC=C1C)C None | Legacy Database |
| cas-density | 0.902 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H12/c1-4-10-7-8(2)5-6-9(10)3/h4-7H,1H2,2-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DBWWINQJTZYDFK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -36.8--34.8 °C None | Legacy Database |
| cas-name | 2,5-Dimethylstyrene None | Legacy Database |
| LogP | 2.9464400000000017 | RDKit |
| molecular_mass | 132.21 g/mol | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.206 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.093900384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 46.007000000000026 | RDKit |
