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Molecule
Ethyl Phenylacetate
CAS: 101-97-3 · C10H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101-97-3
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
101-97-3
SMILES
CCOC(=O)Cc1ccccc1
InChI Key
DULCUDSUACXJJC-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
Names and Synonyms
- Ethyl Phenylacetate Synonym
- Benzeneacetic acid, ethyl ester Synonym
- Acetic acid, phenyl-, ethyl ester Synonym
- Ethyl phenylacetate Synonym
- Ethyl α-toluate Synonym
- α-Toluic acid ethyl ester Synonym
- Phenylacetic acid ethyl ester Synonym
- Ethyl benzeneacetate Synonym
- Ethyl phenacetate Synonym
- Ethyl 2-phenylethanoate Synonym
- 2-Phenylacetic acid ethyl ester Synonym
- Ethyl 2-phenylacetate Synonym
- NSC 406259 Synonym
- NSC 8894 Synonym
- Ethyl α-phenylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.204 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9537 g/cm3 @ 14 °C | CAS Common Chemistry | |
| Boiling Point | 227 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DULCUDSUACXJJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -29.4 °C | CAS Common Chemistry |
| Name | Ethyl phenylacetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.7922 | RDKit |
| 1.95 | chempirical lib | |
| Molar Refractivity | 46.77900000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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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Quick conversion
MW = 164.20 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
