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Trans-Propenylbenzene
CAS: 873-66-5 | C9H10
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
873-66-5
Molecular Formula:
C9H10
Molecular Mass:
118.18 g/mol
Names and Synonyms:
Trans-Propenylbenzene
Benzene, (1E)-1-propen-1-yl-
trans-1-Phenyl-1-propene
(E)-1-Propenylbenzene
(E)-1-Phenyl-1-propene
trans-1-Methyl-2-phenylethene
(E)-1-Phenylpropene
(E)-β-Methylstyrene
(E)-Propenylbenzene
NSC 73958
(1E)-1-Propenylbenzene
trans-3-Phenyl-2-propene
(E)-1-Phenylpropene
(E)-1-Phenyl-1-propene
(E)-(1-Propen-1-yl)benzene
(E)-Prop-1-en-1ylbenzene
Benzene, propenyl-, (E)-
Benzene, 1-propenyl-, (E)-
Benzene, (1E)-1-propenyl-
(1E)-1-Propen-1-ylbenzene
trans-1-Propenylbenzene
trans-β-Methylstyrene
trans-1-Phenylpropene
trans-Propenylbenzene
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+
Key Properties
Boiling Point
175 °C
CAS Common Chemistry
Melting Point
-29.3 °C
CAS Common Chemistry
Density
0.91 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 | 0.91 g/cm³ | CAS Common Chemistry |
| 0.911 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trans-Propenylbenzene | CAS Common Chemistry |
| Boiling Point | 175 °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/b6-2+ | CAS Common Chemistry |
| InChI Key | InChIKey=QROGIFZRVHSFLM-QHHAFSJGSA-N | CAS Common Chemistry |
| Melting Point | -29.3 °C | CAS Common Chemistry |
| Name | trans-β-Methylstyrene | CAS Common Chemistry |
| trans-Propenylbenzene | 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 |
