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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 Weight:
118.17899999999996 g/mol
Names and Synonyms:
Β-Methylstyrene
NSC 65591
1-Methyl-2-phenylethene
β-Methylstyrol
Isoallylbenzene
ω-Methylstyrene
1-Phenylpropene
1-Propenylbenzene
β-Methylstyrene
1-Propene, 1-phenyl-
1-Propen-1-ylbenzene
Benzene, 1-propenyl-
Benzene, propenyl-
Benzene, 1-propen-1-yl-
Identifiers:
SMILES:
CC=Cc1ccccc1
InChI:
InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3
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
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 118.17899999999996 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 |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 2.7197000000000005 | RDKit |
molecular_mass | 118.18 g/mol | Legacy Database |
density | 0.90 g/cm³ | Legacy Database |
cas-boiling-point | 175.5 °C None | Legacy Database |
cas-canonical-smile | C=1C=CC(=CC1)C=CC None | Legacy Database |
cas-density | 0.9019 g/cm3 @ Temp: 25 °C None | Legacy Database |
cas-inchi | InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3 None | Legacy Database |
cas-inchi-key | InChIKey=QROGIFZRVHSFLM-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | -27.3 °C None | Legacy Database |
cas-name | β-Methylstyrene None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 41.15000000000002 | RDKit |