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Molecule
2-[2,4-Bis(1,1-Dimethylpropyl)Phenoxy]Acetic Acid
CAS: 13402-96-5 · C18H28O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13402-96-5
- Molecular Formula
- C18H28O3
- Molecular Mass
- 292.42 g/mol
Identifiers
CAS Registry Number
13402-96-5
SMILES
CCC(C)(C)c1ccc(OCC(=O)O)c(C(C)(C)CC)c1
InChI Key
QXQMENSTZKYZCE-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-[2,4-Bis(1,1-Dimethylpropyl)Phenoxy]Acetic Acid Synonym
- Acetic acid, 2-[2,4-bis(1,1-dimethylpropyl)phenoxy]- Synonym
- Acetic acid, (2,4-di-tert-pentylphenoxy)- Synonym
- Acetic acid, [2,4-bis(1,1-dimethylpropyl)phenoxy]- Synonym
- 2-[2,4-Bis(1,1-dimethylpropyl)phenoxy]acetic acid Synonym
- 2,4-Di-tert-amylphenoxyacetic acid Synonym
- 2-(2,4-Di-tert-amylphenoxy)acetic acid Synonym
- 2,4-Bis(1,1-dimethylpropyl)phenoxyacetic acid Synonym
- 2-(2,4-Di-tert-pentylphenoxy)aceticacid Synonym
- 2-[2,4-Bis(2-methylbutan-2-yl)phenoxy]acetic acid Synonym
- 2-(2,4-Di-tert-pentylphenoxy)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.42 g/mol | CAS Common Chemistry |
| 292.419 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 |
| 4.5252 | RDKit | |
| 4.78 | chempirical lib | |
| Molar Refractivity | 86.20680000000007 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6111 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 292.20384475599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 292.42 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H28O3.
