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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 Mass:
118.18 g/mol
Names and Synonyms:
3-Methylstyrene
Benzene, 1-ethenyl-3-methyl-
Styrene, m-methyl-
1-Ethenyl-3-methylbenzene
m-Methylstyrene
3-Methylstyrene
m-Vinyltoluene
1-Methyl-3-vinylbenzene
3-Vinyltoluene
3-Ethenylmethylbenzene
1-(3-Methylphenyl)-1-ethene
Identifiers:
SMILES:
C=Cc1cccc(C)c1
InChI:
InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3
Key Properties
Boiling Point
172 °C
CAS Common Chemistry
Melting Point
-86.3 °C
CAS Common Chemistry
Density
0.91 g/cm³
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 | 118.18 g/mol | CAS Common Chemistry |
| 118.17899999999997 g/mol | RDKit | |
| 118.07825032 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.91 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 172 °C | CAS Common Chemistry |
| Canonical SMILES | C=CC1=CC=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JZHGRUMIRATHIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -86.3 °C | CAS Common Chemistry |
| Name | 3-Methylstyrene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.638020000000001 | RDKit |
| Molar Refractivity | 41.27000000000002 | RDKit |
