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Molecule
Benzeneacetic Acid, Α,Α-Dimethyl-, Ethyl Ester
CAS: 2901-13-5 · C12H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2901-13-5
- Molecular Formula
- C12H16O2
- Molecular Mass
- 192.26 g/mol
Identifiers
CAS Registry Number
2901-13-5
SMILES
CCOC(=O)C(C)(C)c1ccccc1
InChI Key
OFYSAFPKXXTYLU-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-4-14-11(13)12(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
Names and Synonyms
- Benzeneacetic Acid, Α,Α-Dimethyl-, Ethyl Ester Systematic Name
- Benzeneacetic acid, α,α-dimethyl-, ethyl ester Synonym
- Hydratropic acid, α-methyl-, ethyl ester Synonym
- Ethyl 2-phenylisobutyrate Synonym
- Ethyl dimethylphenylacetate Synonym
- Ethyl α,α-dimethylbenzeneacetate Synonym
- Ethyl α,α-dimethylphenylacetate Synonym
- NSC 29060 Synonym
- Ethyl 2-methyl-2-phenylpropanoate Synonym
- Ethyl 2-methyl-2-phenylpropionate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.26 g/mol | CAS Common Chemistry |
| 192.258 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.0039 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)C(C=1C=CC=CC1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-4-14-11(13)12(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OFYSAFPKXXTYLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzeneacetic acid, α,α-dimethyl-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.5273000000000003 | RDKit |
| 2.5273 | RDKit | |
| 2.73 | chempirical lib | |
| Molar Refractivity | 56.10100000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 192.115029752 g/mol | RDKit |
| Boiling Point | 68-71 °C @ 0.5-0.6 Torr | CAS Common Chemistry |
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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| 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 = 192.26 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O2.
