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Molecule
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
Identifiers
CAS Registry Number
1798-04-5
SMILES
CC(C)(C)c1ccc(OCC(=O)O)cc1
InChI Key
FBIGAJNVRFKBJL-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-[4-(1,1-Dimethylethyl)Phenoxy]Acetic Acid Synonym
- Acetic acid, 2-[4-(1,1-dimethylethyl)phenoxy]- Synonym
- Acetic acid, (p-tert-butylphenoxy)- Synonym
- Acetic acid, [4-(1,1-dimethylethyl)phenoxy]- Synonym
- 2-[4-(1,1-Dimethylethyl)phenoxy]acetic acid Synonym
- 4-tert-Butylphenoxyacetic acid Synonym
- (p-tert-Butylphenoxy)acetic acid Synonym
- NSC 8481 Synonym
- [(4-tert-Butylphenyl)oxy]acetic acid Synonym
- 2-(4-(tert-Butyl)phenoxy)acetic acid Synonym
- 2-(4-tert-Butylphenoxy)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.26 g/mol | CAS Common Chemistry |
| 208.25699999999998 g/mol | RDKit | |
| 208.257 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 |
| 2.44 | chempirical lib | |
| Molar Refractivity | 58.27280000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 208.109944372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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.
External Resources
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MW = 208.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O3.
