Back to Search
2-[2,4-Bis(1,1-Dimethylpropyl)Phenoxy]Acetic Acid
CAS: 13402-96-5 | C18H28O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13402-96-5
Molecular Formula:
C18H28O3
Molecular Mass:
292.42 g/mol
Names and Synonyms:
2-[2,4-Bis(1,1-Dimethylpropyl)Phenoxy]Acetic Acid
Acetic acid, 2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-
Acetic acid, (2,4-di-tert-pentylphenoxy)-
Acetic acid, [2,4-bis(1,1-dimethylpropyl)phenoxy]-
2-[2,4-Bis(1,1-dimethylpropyl)phenoxy]acetic acid
2,4-Di-tert-amylphenoxyacetic acid
2-(2,4-Di-tert-amylphenoxy)acetic acid
2,4-Bis(1,1-dimethylpropyl)phenoxyacetic acid
2-(2,4-Di-tert-pentylphenoxy)aceticacid
2-[2,4-Bis(2-methylbutan-2-yl)phenoxy]acetic acid
2-(2,4-Di-tert-pentylphenoxy)acetic acid
Identifiers:
SMILES:
CCC(C)(C)c1ccc(OCC(=O)O)c(C(C)(C)CC)c1
InChI:
InChI=1S/C18H28O3/c1-7-17(3,4)13-9-10-15(21-12-16(19)20)14(11-13)18(5,6)8-2/h9-11H,7-8,12H2,1-6H3,(H,19,20)
Key Properties
Melting Point
116-117 °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 | 292.42 g/mol | CAS Common Chemistry |
| 292.419 g/mol | RDKit | |
| 292.20384475599997 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COC1=CC=C(C=C1C(C)(C)CC)C(C)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C18H28O3/c1-7-17(3,4)13-9-10-15(21-12-16(19)20)14(11-13)18(5,6)8-2/h9-11H,7-8,12H2,1-6H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=QXQMENSTZKYZCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116-117 °C | CAS Common Chemistry |
| Name | 2-[2,4-Bis(1,1-dimethylpropyl)phenoxy]acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 4.525200000000004 | RDKit |
| Molar Refractivity | 86.20680000000007 | RDKit |
