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Molecule
2-Ethyl-2-Phenylbutyric Acid
CAS: 5465-28-1 · C12H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5465-28-1
- Molecular Formula
- C12H16O2
- Molecular Mass
- 192.26 g/mol
Identifiers
CAS Registry Number
5465-28-1
SMILES
CCC(CC)(C(=O)O)c1ccccc1
InChI Key
PYXQBGGQMBEYLO-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Ethyl-2-Phenylbutyric Acid Systematic Name
- Benzeneacetic acid, α,α-diethyl- Synonym
- Butyric acid, 2-ethyl-2-phenyl- Synonym
- α,α-Diethylbenzeneacetic acid Synonym
- 2-Phenyl-2-ethylbutyric acid Synonym
- 2-Ethyl-2-phenylbutyric acid Synonym
- NSC 28953 Synonym
- 2-Ethyl-2-phenylbutanoic acid 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 | |
| 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 |
| 2.829 | RDKit | |
| 2.73 | chempirical lib | |
| Molar Refractivity | 56.33780000000004 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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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MW = 192.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O2.
