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Molecule
2,4-Di-Tert-Amylphenol
CAS: 120-95-6 · C16H26O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120-95-6
- Molecular Formula
- C16H26O
- Molecular Mass
- 234.38 g/mol
Identifiers
CAS Registry Number
120-95-6
SMILES
CCC(C)(C)c1ccc(O)c(C(C)(C)CC)c1
InChI Key
WMVJWKURWRGJCI-UHFFFAOYSA-N
InChI
InChI=1S/C16H26O/c1-7-15(3,4)12-9-10-14(17)13(11-12)16(5,6)8-2/h9-11,17H,7-8H2,1-6H3
Names and Synonyms
- 2,4-Di-Tert-Amylphenol Systematic Name
- Phenol, 2,4-bis(1,1-dimethylpropyl)- Synonym
- Phenol, 2,4-di-tert-pentyl- Synonym
- 2,4-Bis(1,1-dimethylpropyl)phenol Synonym
- 2,4-Di-tert-pentylphenol Synonym
- 2,4-Di-tert-amylphenol Synonym
- 2,4-Bis(tert-pentyl)phenol Synonym
- 2,4-Di(1,1-dimethylpropyl)phenol Synonym
- NSC 158351 Synonym
- 2,4-Bis(2-methylbutan-2-yl)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.38 g/mol | CAS Common Chemistry |
| 234.38299999999995 g/mol | RDKit | |
| 234.383 g/mol | RDKit | |
| Boiling Point | 169-170 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1C(C)(C)CC)C(C)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C16H26O/c1-7-15(3,4)12-9-10-14(17)13(11-12)16(5,6)8-2/h9-11,17H,7-8H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WMVJWKURWRGJCI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27 °C | CAS Common Chemistry |
| Name | 2,4-Di-tert-amylphenol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.767400000000005 | RDKit |
| 4.7674 | RDKit | |
| 4.88 | chempirical lib | |
| Molar Refractivity | 74.74080000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 234.198365452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 234.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H26O.
