Back to Search
3-Methylstyrene
CAS: 100-80-1 | C9H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-80-1
Molecular Formula:
C9H10
Molecular Weight:
118.17899999999997 g/mol
Names and Synonyms:
3-Methylstyrene
3-Vinyltoluene
1-Methyl-3-vinylbenzene
m-Vinyltoluene
1-(3-Methylphenyl)-1-ethene
3-Ethenylmethylbenzene
1-Ethenyl-3-methylbenzene
Benzene, 1-ethenyl-3-methyl-
3-Methylstyrene
m-Methylstyrene
Styrene, m-methyl-
Identifiers:
SMILES:
C=Cc1cccc(C)c1
InChI:
InChI=1S/C9H10/c1-3-9-6-4-5-8(2)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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 118.18 g/mol | Legacy Database |
| density | 0.91 g/cm³ | Legacy Database |
| cas-boiling-point | 172 °C None | Legacy Database |
| cas-canonical-smile | C=CC1=CC=CC(=C1)C None | Legacy Database |
| cas-density | 0.91 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JZHGRUMIRATHIU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -86.3 °C None | Legacy Database |
| cas-name | 3-Methylstyrene None | Legacy Database |
| LogP | 2.638020000000001 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.27000000000002 | RDKit |
