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Alpha-Methylstyrene
CAS: 98-83-9 | C9H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-83-9
Molecular Formula:
C9H10
Molecular Weight:
118.17899999999995 g/mol
Names and Synonyms:
Alpha-Methylstyrene
K 150 (styrene)
Prop-1-en-2-ylbenzene
2-Phenyl-1-propylene
2-Phenylpropylene
α-Methylvinylbenzene
NSC 9400
1-Methylvinyl benzene
1-Methyl-1-phenylethene
Methylstyrene
2-Phenyl-2-propene
2-Phenyl-1-propene
2-Phenylpropene
1-Phenyl-1-methylethylene
1-Methyl-1-phenylethylene
α-Methylstyrol
1-Propene, 2-phenyl-
β-Phenylpropylene
α-Methylstyrene
Isopropenylbenzene
(1-Methylethenyl)benzene
Benzene, isopropenyl-
Styrene, α-methyl-
Benzene, (1-methylethenyl)-
Identifiers:
SMILES:
C=C(C)c1ccccc1
InChI:
InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3
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 | 118.17899999999995 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 | 0.91 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Alpha-Methylstyrene None | Legacy Database |
| cas-boiling-point | 165.4 °C None | Legacy Database |
| cas-canonical-smile | C=C(C=1C=CC=CC1)C None | Legacy Database |
| cas-density | 0.9106 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XYLMUPLGERFSHI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -23.2 °C None | Legacy Database |
| cas-name | α-Methylstyrene None | Legacy Database |
| wikipedia-name | alpha-Methylstyrene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.15000000000002 | RDKit |
