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4-Vinyltoluene
CAS: 622-97-9 | C9H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
622-97-9
Molecular Formula:
C9H10
Molecular Weight:
118.17899999999997 g/mol
Names and Synonyms:
4-Vinyltoluene
Benzene, 1-ethenyl-4-methyl-
Styrene, p-methyl-
1-Ethenyl-4-methylbenzene
4-Methylstyrene
p-Vinyltoluene
1-Methyl-4-vinylbenzene
4-Vinyltoluene
p-Methylstyrene
1-p-Tolylethene
PMS
4-Ethenylmethylbenzene
(4-Methylphenyl)ethene
(4-Tolyl)ethene
4-Methylvinylbenzene
1-Vinyl-4-methylbenzene
1-(4-Methylphenyl)-1-ethene
p-Tolylethylene
4-Methyl-1-ethenylbenzene
Identifiers:
SMILES:
C=Cc1ccc(C)cc1
InChI:
InChI=1S/C9H10/c1-3-9-6-4-8(2)5-7-9/h3-7H,1H2,2H3
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 | 118.17899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.07825032 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 | 2.638020000000001 | RDKit |
| molecular_mass | 118.18 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/4-Vinyltoluene None | Legacy Database |
| cas-boiling-point | 172.8 °C None | Legacy Database |
| cas-canonical-smile | C=CC1=CC=C(C=C1)C None | Legacy Database |
| cas-density | 0.9173 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H10/c1-3-9-6-4-8(2)5-7-9/h3-7H,1H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JLBJTVDPSNHSKJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -34.1 °C None | Legacy Database |
| cas-name | p-Methylstyrene None | Legacy Database |
| wikipedia-name | 4-Vinyltoluene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.27000000000002 | RDKit |
