Back to Search
Molecule
Β-Methylstyrene
CAS: 637-50-3 · C9H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 637-50-3
- Molecular Formula
- C9H10
- Molecular Mass
- 118.18 g/mol
Identifiers
CAS Registry Number
637-50-3
SMILES
CC=Cc1ccccc1
InChI Key
QROGIFZRVHSFLM-UHFFFAOYSA-N
InChI
InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3
Names and Synonyms
- Β-Methylstyrene Common Name
- Benzene, 1-propen-1-yl- Synonym
- Benzene, propenyl- Synonym
- Benzene, 1-propenyl- Synonym
- 1-Propen-1-ylbenzene Synonym
- 1-Propene, 1-phenyl- Synonym
- β-Methylstyrene Synonym
- 1-Propenylbenzene Synonym
- 1-Phenylpropene Synonym
- ω-Methylstyrene Synonym
- Isoallylbenzene Synonym
- β-Methylstyrol Synonym
- 1-Methyl-2-phenylethene Synonym
- NSC 65591 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.18 g/mol | CAS Common Chemistry |
| 118.17899999999996 g/mol | RDKit | |
| 118.179 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9019 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 175.5 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C=CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QROGIFZRVHSFLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -27.3 °C | CAS Common Chemistry |
| Name | β-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 | 2.7197000000000005 | RDKit |
| 2.7197 | RDKit | |
| Molar Refractivity | 41.15000000000002 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
Convert
Quick conversion
MW = 118.18 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10.
