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Ethyl 3-Phenylglycidate
CAS: 121-39-1 | C11H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
121-39-1
Molecular Formula:
C11H12O3
Molecular Mass:
192.21 g/mol
Names and Synonyms:
Ethyl 3-Phenylglycidate
2-Oxiranecarboxylic acid, 3-phenyl-, ethyl ester
Glycidic acid, 3-phenyl-, ethyl ester
Oxiranecarboxylic acid, 3-phenyl-, ethyl ester
Ethyl 3-phenylglycidate
Ethyl α,β-epoxyhydrocinnamate
Ethyl phenylglycidate
Ethyl 2,3-epoxy-3-phenylpropionate
Ethyl 3-phenyl-2-oxiranecarboxylate
NSC 8899
Identifiers:
SMILES:
CCOC(=O)C1OC1c1ccccc1
InChI:
InChI=1S/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3
Key Properties
Boiling Point
128-130 °C @ Press: 4-5 Torr
CAS Common Chemistry
Melting Point
17-18 °C
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 | 192.21 g/mol | CAS Common Chemistry |
| 192.214 g/mol | RDKit | |
| 192.078644244 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.1023 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 128-130 °C @ Press: 4-5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1OC1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GOMAKLPNAAZVCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 17-18 °C | CAS Common Chemistry |
| Name | Ethyl 3-phenylglycidate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.83 Ų | RDKit |
| LogP | 1.6895999999999998 | RDKit |
| Molar Refractivity | 50.68900000000003 | RDKit |
