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Allyl Benzyl Ether
CAS: 14593-43-2 | C10H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14593-43-2
Molecular Formula:
C10H12O
Molecular Mass:
148.20 g/mol
Names and Synonyms:
Allyl Benzyl Ether
Benzene, [(2-propen-1-yloxy)methyl]-
Ether, allyl benzyl
Benzene, [(2-propenyloxy)methyl]-
[(2-Propen-1-yloxy)methyl]benzene
Allyl benzyl ether
Benzyl allyl ether
3-(Benzyloxy)-1-propene
3-(Benzyloxy)propene
((Allyloxy)methyl)benzene
[[(2-Propenyl)oxy]methyl]benzene
Identifiers:
SMILES:
C=CCOCc1ccccc1
InChI:
InChI=1S/C10H12O/c1-2-8-11-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2
Key Properties
Boiling Point
204-205 °C
CAS Common Chemistry
Density
0.95 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 | 148.20 g/mol | CAS Common Chemistry |
| 148.20499999999998 g/mol | RDKit | |
| 148.088815004 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9548 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 204-205 °C | CAS Common Chemistry |
| Canonical SMILES | O(CC=C)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O/c1-2-8-11-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HUGHWHMUUQNACD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Allyl benzyl ether | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.3892000000000007 | RDKit |
| Molar Refractivity | 46.29500000000003 | RDKit |
