Back to Search
2,4-Di-Tert-Amylphenol
CAS: 120-95-6 | C16H26O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-95-6
Molecular Formula:
C16H26O
Molecular Mass:
234.38 g/mol
Names and Synonyms:
2,4-Di-Tert-Amylphenol
Phenol, 2,4-bis(1,1-dimethylpropyl)-
Phenol, 2,4-di-tert-pentyl-
2,4-Bis(1,1-dimethylpropyl)phenol
2,4-Di-tert-pentylphenol
2,4-Di-tert-amylphenol
2,4-Bis(tert-pentyl)phenol
2,4-Di(1,1-dimethylpropyl)phenol
NSC 158351
2,4-Bis(2-methylbutan-2-yl)phenol
Identifiers:
SMILES:
CCC(C)(C)c1ccc(O)c(C(C)(C)CC)c1
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
Key Properties
Boiling Point
169-170 °C
CAS Common Chemistry
Melting Point
27 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.38 g/mol | CAS Common Chemistry |
| 234.38299999999995 g/mol | RDKit | |
| 234.198365452 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 |
| Molar Refractivity | 74.74080000000006 | RDKit |
