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Benzeneacetic Acid, Α,Α-Dimethyl-, Ethyl Ester
CAS: 2901-13-5 | C12H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2901-13-5
Molecular Formula:
C12H16O2
Molecular Mass:
192.26 g/mol
Names and Synonyms:
Benzeneacetic Acid, Α,Α-Dimethyl-, Ethyl Ester
Benzeneacetic acid, α,α-dimethyl-, ethyl ester
Hydratropic acid, α-methyl-, ethyl ester
Ethyl 2-phenylisobutyrate
Ethyl dimethylphenylacetate
Ethyl α,α-dimethylbenzeneacetate
Ethyl α,α-dimethylphenylacetate
NSC 29060
Ethyl 2-methyl-2-phenylpropanoate
Ethyl 2-methyl-2-phenylpropionate
Identifiers:
SMILES:
CCOC(=O)C(C)(C)c1ccccc1
InChI:
InChI=1S/C12H16O2/c1-4-14-11(13)12(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
Key Properties
Boiling Point
68-71 °C @ Press: 0.5-0.6 Torr
CAS Common Chemistry
Density
1.00 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 | 192.26 g/mol | CAS Common Chemistry |
| 192.258 g/mol | RDKit | |
| 192.115029752 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.0039 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 68-71 °C @ Press: 0.5-0.6 Torr | 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 |
| Molar Refractivity | 56.10100000000004 | RDKit |
