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2-[4-(1,1-Dimethylethyl)Phenoxy]Acetic Acid
CAS: 1798-04-5 | C12H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1798-04-5
Molecular Formula:
C12H16O3
Molecular Mass:
208.26 g/mol
Names and Synonyms:
2-[4-(1,1-Dimethylethyl)Phenoxy]Acetic Acid
Acetic acid, 2-[4-(1,1-dimethylethyl)phenoxy]-
Acetic acid, (p-tert-butylphenoxy)-
Acetic acid, [4-(1,1-dimethylethyl)phenoxy]-
2-[4-(1,1-Dimethylethyl)phenoxy]acetic acid
4-tert-Butylphenoxyacetic acid
(p-tert-Butylphenoxy)acetic acid
NSC 8481
[(4-tert-Butylphenyl)oxy]acetic acid
2-(4-(tert-Butyl)phenoxy)acetic acid
2-(4-tert-Butylphenoxy)acetic acid
Identifiers:
SMILES:
CC(C)(C)c1ccc(OCC(=O)O)cc1
InChI:
InChI=1S/C12H16O3/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
Key Properties
Melting Point
80 °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 | 208.26 g/mol | CAS Common Chemistry |
| 208.25699999999998 g/mol | RDKit | |
| 208.109944372 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COC1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O3/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=FBIGAJNVRFKBJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80 °C | CAS Common Chemistry |
| Name | 2-[4-(1,1-Dimethylethyl)phenoxy]acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.4475 | RDKit |
| Molar Refractivity | 58.27280000000004 | RDKit |
