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Molecule
2-Methyl-2-Phenylpropanoic Acid
CAS: 826-55-1 · C10H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 826-55-1
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
826-55-1
SMILES
CC(C)(C(=O)O)c1ccccc1
InChI Key
YYEROYLAYAVZNW-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-10(2,9(11)12)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,11,12)
Names and Synonyms
- 2-Methyl-2-Phenylpropanoic Acid Synonym
- Benzeneacetic acid, α,α-dimethyl- Synonym
- Hydratropic acid, α-methyl- Synonym
- α,α-Dimethylbenzeneacetic acid Synonym
- TH 4161 Synonym
- α,α-Dimethylphenylacetic acid Synonym
- 2-Phenylisobutyric acid Synonym
- 2-Methyl-2-phenylpropionic acid Synonym
- 2-Methyl-2-phenylpropanoic acid Synonym
- 2-Phenyl-2-methylpropionic acid Synonym
- NSC 28952 Synonym
- NSC 29095 Synonym
- 2,2-Dimethyl-2-phenylacetic acid Synonym
- 2-Phenylisobutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.204 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C=1C=CC=CC1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-10(2,9(11)12)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=YYEROYLAYAVZNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78 °C | CAS Common Chemistry |
| Name | 2-Methyl-2-phenylpropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.0488 | RDKit |
| 1.95 | chempirical lib | |
| Molar Refractivity | 47.10380000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
| Boiling Point | 167-168 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 164.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
