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Molecule
2-[2,4-Bis(1,1-Dimethylpropyl)Phenoxy]Butanoic Acid
CAS: 13403-01-5 · C20H32O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13403-01-5
- Molecular Formula
- C20H32O3
- Molecular Mass
- 320.47 g/mol
Identifiers
CAS Registry Number
13403-01-5
SMILES
CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)O
InChI Key
PHCYXPLSQNMCRY-UHFFFAOYSA-N
InChI
InChI=1S/C20H32O3/c1-8-16(18(21)22)23-17-12-11-14(19(4,5)9-2)13-15(17)20(6,7)10-3/h11-13,16H,8-10H2,1-7H3,(H,21,22)
Names and Synonyms
- 2-[2,4-Bis(1,1-Dimethylpropyl)Phenoxy]Butanoic Acid Synonym
- Butanoic acid, 2-[2,4-bis(1,1-dimethylpropyl)phenoxy]- Synonym
- Butyric acid, 2-(2,4-di-tert-pentylphenoxy)- Synonym
- 2-[2,4-Bis(1,1-dimethylpropyl)phenoxy]butanoic acid Synonym
- 2-(2,4-Di-tert-amylphenoxy)butyric acid Synonym
- 2-(2,4-Di-tert-pentylphenoxy)butyric acid Synonym
- 2-(2,4-Di-tert-pentylphenoxy)butanoic acid Synonym
- 2-[2,4-Bis-(1,1-dimethyl-propyl)-phenoxy]-butyric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.47 g/mol | CAS Common Chemistry |
| 320.47300000000007 g/mol | RDKit | |
| 320.473 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(OC1=CC=C(C=C1C(C)(C)CC)C(C)(C)CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C20H32O3/c1-8-16(18(21)22)23-17-12-11-14(19(4,5)9-2)13-15(17)20(6,7)10-3/h11-13,16H,8-10H2,1-7H3,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=PHCYXPLSQNMCRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76-78 °C | CAS Common Chemistry |
| Name | 2-[2,4-Bis(1,1-dimethylpropyl)phenoxy]butanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 5.303800000000005 | RDKit |
| 5.3038 | RDKit | |
| 5.56 | chempirical lib | |
| Molar Refractivity | 95.41880000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.65 | RDKit |
| Exact Mass | 320.23514488399996 g/mol | RDKit |
| Boiling Point | 170-200 °C @ 1.0 Torr | CAS Common Chemistry |
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
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.
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MW = 320.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H32O3.
