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Molecule
3-Methylstyrene
CAS: 100-80-1 · C9H10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-80-1
- Molecular Formula
- C9H10
- Molecular Mass
- 118.18 g/mol
Identifiers
CAS Registry Number
100-80-1
SMILES
C=Cc1cccc(C)c1
InChI Key
JZHGRUMIRATHIU-UHFFFAOYSA-N
InChI
InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3
Names and Synonyms
- 3-Methylstyrene Systematic Name
- Benzene, 1-ethenyl-3-methyl- Synonym
- Styrene, m-methyl- Synonym
- 1-Ethenyl-3-methylbenzene Synonym
- m-Methylstyrene Synonym
- 3-Methylstyrene Synonym
- m-Vinyltoluene Synonym
- 1-Methyl-3-vinylbenzene Synonym
- 3-Vinyltoluene Synonym
- 3-Ethenylmethylbenzene Synonym
- 1-(3-Methylphenyl)-1-ethene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.18 g/mol | CAS Common Chemistry |
| 118.17899999999997 g/mol | RDKit | |
| 118.179 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 |
| 2.638 | RDKit | |
| Molar Refractivity | 41.27000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 118.07825032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 118.18 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10.
