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Ethyl 2-Phenoxyacetate
CAS: 2555-49-9 | C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2555-49-9
Molecular Formula:
C10H12O3
Molecular Mass:
180.20 g/mol
Names and Synonyms:
Ethyl 2-Phenoxyacetate
Acetic acid, 2-phenoxy-, ethyl ester
Acetic acid, phenoxy-, ethyl ester
Ethyl 2-phenoxyacetate
Ethyl phenoxyacetate
Phenoxyacetic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)COc1ccccc1
InChI:
InChI=1S/C10H12O3/c1-2-12-10(11)8-13-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
Key Properties
Boiling Point
99-100 °C @ Press: 1.5 Torr
CAS Common Chemistry
Density
1.10 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 | 180.20 g/mol | CAS Common Chemistry |
| 180.203 g/mol | RDKit | |
| 180.078644244 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.1029 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 99-100 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)COC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-2-12-10(11)8-13-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MGZFVSUXQXCEHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-phenoxyacetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.6285 | RDKit |
| Molar Refractivity | 48.57000000000003 | RDKit |
