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2-Methyl-2-Phenylpropanoic Acid
CAS: 826-55-1 | C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
826-55-1
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
2-Methyl-2-Phenylpropanoic Acid
Benzeneacetic acid, α,α-dimethyl-
Hydratropic acid, α-methyl-
α,α-Dimethylbenzeneacetic acid
TH 4161
α,α-Dimethylphenylacetic acid
2-Phenylisobutyric acid
2-Methyl-2-phenylpropionic acid
2-Methyl-2-phenylpropanoic acid
2-Phenyl-2-methylpropionic acid
NSC 28952
NSC 29095
2,2-Dimethyl-2-phenylacetic acid
2-Phenylisobutanoic acid
Identifiers:
SMILES:
CC(C)(C(=O)O)c1ccccc1
InChI:
InChI=1S/C10H12O2/c1-10(2,9(11)12)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,11,12)
Key Properties
Boiling Point
167-168 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
78 °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 | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.083729624 g/mol | RDKit | |
| Boiling Point | 167-168 °C @ Press: 15 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 47.10380000000003 | RDKit |
