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Molecule
Ethyl 3-Phenylglycidate
CAS: 121-39-1 · C11H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 121-39-1
- Molecular Formula
- C11H12O3
- Molecular Mass
- 192.21 g/mol
Identifiers
CAS Registry Number
121-39-1
SMILES
CCOC(=O)C1OC1c1ccccc1
InChI Key
GOMAKLPNAAZVCJ-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl 3-Phenylglycidate Synonym
- 2-Oxiranecarboxylic acid, 3-phenyl-, ethyl ester Synonym
- Glycidic acid, 3-phenyl-, ethyl ester Synonym
- Oxiranecarboxylic acid, 3-phenyl-, ethyl ester Synonym
- Ethyl 3-phenylglycidate Synonym
- Ethyl α,β-epoxyhydrocinnamate Synonym
- Ethyl phenylglycidate Synonym
- Ethyl 2,3-epoxy-3-phenylpropionate Synonym
- Ethyl 3-phenyl-2-oxiranecarboxylate Synonym
- NSC 8899 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.21 g/mol | CAS Common Chemistry |
| 192.214 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.1023 g/cm3 @ 20 °C | 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 |
| 35.53 Ų | chempirical lib | |
| LogP | 1.6895999999999998 | RDKit |
| 1.6896 | RDKit | |
| 1.8 | chempirical lib | |
| Molar Refractivity | 50.68900000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 192.078644244 g/mol | RDKit |
| Boiling Point | 128-130 °C @ 4-5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 192.21 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12O3.
