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Phenylpropene
CAS: 300-57-2 | C9H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
300-57-2
Molecular Formula:
C9H10
Molecular Mass:
118.18 g/mol
Names and Synonyms:
Phenylpropene
Benzene, 2-propen-1-yl-
Benzene, allyl-
Benzene, 2-propenyl-
2-Propen-1-ylbenzene
Allylbenzene
1-Propene, 3-phenyl-
3-Phenylpropene
2-Propenylbenzene
3-Phenyl-1-propene
1-Phenyl-2-propene
1-Benzylethene
NSC 18609
Identifiers:
SMILES:
C=CCc1ccccc1
InChI:
InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2
Key Properties
Boiling Point
156 °C
CAS Common Chemistry
Melting Point
-40 °C
CAS Common Chemistry
Density
0.89 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 |
| 118.17899999999995 g/mol | RDKit | |
| 118.07825032 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.893 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenylpropene | CAS Common Chemistry |
| Boiling Point | 156 °C | CAS Common Chemistry |
| Canonical SMILES | C=CCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HJWLCRVIBGQPNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -40 °C | CAS Common Chemistry |
| Name | Allylbenzene | CAS Common Chemistry |
| Phenylpropene | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.4151000000000007 | RDKit |
| Molar Refractivity | 40.34300000000002 | RDKit |
