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Molecule
1-Ethenyl-4-Ethoxybenzene
CAS: 5459-40-5 · C10H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5459-40-5
- Molecular Formula
- C10H12O
- Molecular Mass
- 148.20 g/mol
Identifiers
CAS Registry Number
5459-40-5
SMILES
C=Cc1ccc(OCC)cc1
InChI Key
OBRYRJYZWVLVLF-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O/c1-3-9-5-7-10(8-6-9)11-4-2/h3,5-8H,1,4H2,2H3
Names and Synonyms
- 1-Ethenyl-4-Ethoxybenzene Systematic Name
- Benzene, 1-ethenyl-4-ethoxy- Synonym
- Phenetole, p-vinyl- Synonym
- 1-Ethenyl-4-ethoxybenzene Synonym
- 4-Ethoxystyrene Synonym
- p-Vinylphenetol Synonym
- p-Ethoxystyrene Synonym
- NSC 24179 Synonym
- 1-Ethoxy-4-vinylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.20 g/mol | CAS Common Chemistry |
| 148.205 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.994 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O(C1=CC=C(C=C)C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O/c1-3-9-5-7-10(8-6-9)11-4-2/h3,5-8H,1,4H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OBRYRJYZWVLVLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Ethenyl-4-ethoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.728300000000001 | RDKit |
| 2.7283 | RDKit | |
| Molar Refractivity | 47.70200000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 148.088815004 g/mol | RDKit |
| Boiling Point | 99-100 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 148.20 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O.
