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2-Ethyl-2-Phenylbutyric Acid
CAS: 5465-28-1 | C12H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5465-28-1
Molecular Formula:
C12H16O2
Molecular Mass:
192.26 g/mol
Names and Synonyms:
2-Ethyl-2-Phenylbutyric Acid
Benzeneacetic acid, α,α-diethyl-
Butyric acid, 2-ethyl-2-phenyl-
α,α-Diethylbenzeneacetic acid
2-Phenyl-2-ethylbutyric acid
2-Ethyl-2-phenylbutyric acid
NSC 28953
2-Ethyl-2-phenylbutanoic acid
Identifiers:
SMILES:
CCC(CC)(C(=O)O)c1ccccc1
InChI:
InChI=1S/C12H16O2/c1-3-12(4-2,11(13)14)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,13,14)
Key Properties
Melting Point
93 °C
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 | |
| Canonical SMILES | O=C(O)C(C=1C=CC=CC1)(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-3-12(4-2,11(13)14)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=PYXQBGGQMBEYLO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93 °C | CAS Common Chemistry |
| Name | 2-Ethyl-2-phenylbutyric acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.8290000000000006 | RDKit |
| Molar Refractivity | 56.33780000000004 | RDKit |
