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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
Names and Synonyms:
Β-Methylstyrene
Benzene, 1-propen-1-yl-
Benzene, propenyl-
Benzene, 1-propenyl-
1-Propen-1-ylbenzene
1-Propene, 1-phenyl-
β-Methylstyrene
1-Propenylbenzene
1-Phenylpropene
ω-Methylstyrene
Isoallylbenzene
β-Methylstyrol
1-Methyl-2-phenylethene
NSC 65591
Identifiers:
SMILES:
CC=Cc1ccccc1
InChI:
InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3
Key Properties
Boiling Point
175.5 °C
CAS Common Chemistry
Melting Point
-27.3 °C
CAS Common Chemistry
Density
0.90 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 |
| 118.17899999999996 g/mol | RDKit | |
| 118.07825032 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9019 g/cm3 @ Temp: 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 |
| Molar Refractivity | 41.15000000000002 | RDKit |
