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Allyl Phenoxyacetate
CAS: 7493-74-5 | C11H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7493-74-5
Molecular Formula:
C11H12O3
Molecular Mass:
192.21 g/mol
Names and Synonyms:
Allyl Phenoxyacetate
Acetic acid, 2-phenoxy-, 2-propen-1-yl ester
Acetic acid, phenoxy-, allyl ester
Acetic acid, phenoxy-, 2-propenyl ester
Allyl phenoxyacetate
NSC 408892
Allyl 2-phenoxyacetate
Identifiers:
SMILES:
C=CCOC(=O)COc1ccccc1
InChI:
InChI=1S/C11H12O3/c1-2-8-13-11(12)9-14-10-6-4-3-5-7-10/h2-7H,1,8-9H2
Key Properties
Boiling Point
137 °C @ Press: 1 Torr
CAS Common Chemistry
Density
1.08 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 | 192.21 g/mol | CAS Common Chemistry |
| 192.21400000000003 g/mol | RDKit | |
| 192.078644244 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0820 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 137 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=C)COC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O3/c1-2-8-13-11(12)9-14-10-6-4-3-5-7-10/h2-7H,1,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VUFZVGQUAVDKMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Allyl phenoxyacetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.7946 | RDKit |
| Molar Refractivity | 53.09300000000003 | RDKit |
