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Allyl Phenylacetate
CAS: 1797-74-6 | C11H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1797-74-6
Molecular Formula:
C11H12O2
Molecular Mass:
176.21 g/mol
Names and Synonyms:
Allyl Phenylacetate
Benzeneacetic acid, 2-propen-1-yl ester
Acetic acid, phenyl-, allyl ester
Benzeneacetic acid, 2-propenyl ester
2-Propen-1-yl benzeneacetate
Allyl phenylacetate
NSC 6574
Allyl 2-phenylethanoate
Identifiers:
SMILES:
C=CCOC(=O)Cc1ccccc1
InChI:
InChI=1S/C11H12O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2
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 | 176.21 g/mol | CAS Common Chemistry |
| 176.215 g/mol | RDKit | |
| 176.083729624 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Allyl_phenylacetate | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=C)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCDYAMJXVAUTIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Propen-1-yl benzeneacetate | CAS Common Chemistry |
| Allyl phenylacetate | CAS Common Chemistry | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.9583 | RDKit |
| Molar Refractivity | 51.302000000000035 | RDKit |
