Back to Search
Molecule
4-[2,4-Bis(1,1-Dimethylpropyl)Phenoxy]Butanoic Acid
CAS: 50772-35-5 · C20H32O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50772-35-5
- Molecular Formula
- C20H32O3
- Molecular Mass
- 320.47 g/mol
Identifiers
CAS Registry Number
50772-35-5
SMILES
CCC(C)(C)c1ccc(OCCCC(=O)O)c(C(C)(C)CC)c1
InChI Key
LZSDVFDKDUZVFK-UHFFFAOYSA-N
InChI
InChI=1S/C20H32O3/c1-7-19(3,4)15-11-12-17(23-13-9-10-18(21)22)16(14-15)20(5,6)8-2/h11-12,14H,7-10,13H2,1-6H3,(H,21,22)
Names and Synonyms
- 4-[2,4-Bis(1,1-Dimethylpropyl)Phenoxy]Butanoic Acid Synonym
- Butanoic acid, 4-[2,4-bis(1,1-dimethylpropyl)phenoxy]- Synonym
- Butyric acid, 4-(2,4-di-tert-pentylphenoxy)- Synonym
- 4-[2,4-Bis(1,1-dimethylpropyl)phenoxy]butanoic acid Synonym
- 2,4-Di-tert-amylphenoxybutyric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.47 g/mol | CAS Common Chemistry |
| 320.473 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCOC1=CC=C(C=C1C(C)(C)CC)C(C)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C20H32O3/c1-7-19(3,4)15-11-12-17(23-13-9-10-18(21)22)16(14-15)20(5,6)8-2/h11-12,14H,7-10,13H2,1-6H3,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=LZSDVFDKDUZVFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[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 | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 5.305400000000005 | RDKit |
| 5.3054 | RDKit | |
| 5.56 | chempirical lib | |
| Molar Refractivity | 95.44080000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.65 | RDKit |
| Exact Mass | 320.23514488399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 320.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H32O3.
