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Molecule
Ethyl Methylphenylglycidate
CAS: 77-83-8 · C12H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77-83-8
- Molecular Formula
- C12H14O3
- Molecular Mass
- 206.24 g/mol
Identifiers
CAS Registry Number
77-83-8
SMILES
CCOC(=O)C1OC1(C)c1ccccc1
InChI Key
LQKRYVGRPXFFAV-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3
Names and Synonyms
- Ethyl Methylphenylglycidate Synonym
- Fraeseol Synonym
- 2-Oxiranecarboxylic acid, 3-methyl-3-phenyl-, ethyl ester Synonym
- Hydrocinnamic acid, α,β-epoxy-β-methyl-, ethyl ester Synonym
- Oxiranecarboxylic acid, 3-methyl-3-phenyl-, ethyl ester Synonym
- Aldehyde C16 Synonym
- Ethyl α,β-epoxy-β-methylhydrocinnamate Synonym
- Ethyl methylphenylglycidate Synonym
- 3-Methyl-3-phenylglycidic acid ethyl ester Synonym
- Strawberry aldehyde Synonym
- Ethyl 3-methyl-3-phenylglycidate Synonym
- NSC 27905 Synonym
- Ethyl 3-methyl-3-phenyloxirane-2-carboxylate Synonym
- FRAISE PURE Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.24 g/mol | CAS Common Chemistry |
| 206.24099999999999 g/mol | RDKit | |
| 206.241 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0442 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_methylphenylglycidate | CAS Common Chemistry |
| Boiling Point | 272-275 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1OC1(C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LQKRYVGRPXFFAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 3-methyl-3-phenylglycidate | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 1.8637 | RDKit |
| Molar Refractivity | 55.30000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 206.094294308 g/mol | RDKit |
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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140
120
100
80
60
40
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 = 206.24 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O3.
