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Trans-Propenylbenzene
CAS: 873-66-5 | C9H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
873-66-5
Molecular Formula:
C9H10
Molecular Weight:
118.17899999999996 g/mol
Names and Synonyms:
Trans-Propenylbenzene
trans-Propenylbenzene
trans-1-Phenylpropene
trans-β-Methylstyrene
trans-1-Propenylbenzene
(1E)-1-Propen-1-ylbenzene
Benzene, (1E)-1-propenyl-
Benzene, 1-propenyl-, (E)-
Benzene, propenyl-, (E)-
(E)-Prop-1-en-1ylbenzene
(E)-(1-Propen-1-yl)benzene
(E)-1-Phenyl-1-propene
(E)-1-Phenylpropene
trans-3-Phenyl-2-propene
(1E)-1-Propenylbenzene
NSC 73958
(E)-Propenylbenzene
(E)-β-Methylstyrene
(E)-1-Phenylpropene
trans-1-Methyl-2-phenylethene
(E)-1-Phenyl-1-propene
(E)-1-Propenylbenzene
trans-1-Phenyl-1-propene
Benzene, (1E)-1-propen-1-yl-
Identifiers:
SMILES:
C/C=C/c1ccccc1
InChI:
InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3/b6-2+
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 118.18 g/mol | Legacy Database |
| density | 0.91 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Trans-Propenylbenzene None | Legacy Database |
| cas-boiling-point | 175 °C None | Legacy Database |
| cas-canonical-smile | C=1C=CC(=CC1)C=CC None | Legacy Database |
| cas-density | 0.911 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3/b6-2+ None | Legacy Database |
| cas-inchi-key | InChIKey=QROGIFZRVHSFLM-QHHAFSJGSA-N None | Legacy Database |
| cas-melting-point | -29.3 °C None | Legacy Database |
| cas-name | trans-β-Methylstyrene None | Legacy Database |
| wikipedia-name | trans-Propenylbenzene None | Legacy Database |
| LogP | 2.7197000000000005 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.15000000000002 | RDKit |
