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4-(2-Hydroxyethyl)-Α,Α-Dimethylbenzeneacetic Acid
CAS: 552301-45-8 | C12H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
552301-45-8
Molecular Formula:
C12H16O3
Molecular Mass:
208.26 g/mol
Names and Synonyms:
4-(2-Hydroxyethyl)-Α,Α-Dimethylbenzeneacetic Acid
Benzeneacetic acid, 4-(2-hydroxyethyl)-α,α-dimethyl-
4-(2-Hydroxyethyl)-α,α-dimethylbenzeneacetic acid
2-(4-(2-Hydroxyethyl)phenyl)-2-Methylpropanoic acid
Identifiers:
SMILES:
CC(C)(C(=O)O)c1ccc(CCO)cc1
InChI:
InChI=1S/C12H16O3/c1-12(2,11(14)15)10-5-3-9(4-6-10)7-8-13/h3-6,13H,7-8H2,1-2H3,(H,14,15)
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 | 208.26 g/mol | CAS Common Chemistry |
| 208.25699999999995 g/mol | RDKit | |
| 208.109944372 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C1=CC=C(C=C1)CCO)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O3/c1-12(2,11(14)15)10-5-3-9(4-6-10)7-8-13/h3-6,13H,7-8H2,1-2H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=CHSAZBMOBSHGFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(2-Hydroxyethyl)-α,α-dimethylbenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.5836 | RDKit |
| Molar Refractivity | 57.89360000000004 | RDKit |
