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1,4-Bis(1,1-Dimethylethyl)-2,5-Dimethoxybenzene
CAS: 7323-63-9 | C16H26O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7323-63-9
- Molecular Formula
- C16H26O2
- Molecular Mass
- 250.38 g/mol
Identifiers
CAS Registry Number
7323-63-9
SMILES
COc1cc(C(C)(C)C)c(OC)cc1C(C)(C)C
InChI Key
ATGCJUULFWEWPY-UHFFFAOYSA-N
InChI
InChI=1S/C16H26O2/c1-15(2,3)11-9-14(18-8)12(16(4,5)6)10-13(11)17-7/h9-10H,1-8H3
Names and Synonyms
- 1,4-Bis(1,1-Dimethylethyl)-2,5-Dimethoxybenzene Synonym
- Benzene, 1,4-bis(1,1-dimethylethyl)-2,5-dimethoxy- Synonym
- Benzene, 1,4-di-tert-butyl-2,5-dimethoxy- Synonym
- 1,4-Bis(1,1-dimethylethyl)-2,5-dimethoxybenzene Synonym
- 1,4-Dimethoxy-2,5-di-tert-butylbenzene Synonym
- 2,5-Di-tert-butyl-1,4-dimethoxybenzene Synonym
- 1,4-Di-tert-butyl-2,5-dimethoxybenzene Synonym
- NSC 124045 Synonym
- 1,4-Ditert-butyl-2,5-dimethoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.38 g/mol | CAS Common Chemistry |
| 250.38199999999998 g/mol | RDKit | |
| 250.382 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=C(C(OC)=CC1C(C)(C)C)C(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H26O2/c1-15(2,3)11-9-14(18-8)12(16(4,5)6)10-13(11)17-7/h9-10H,1-8H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ATGCJUULFWEWPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103-104 °C | CAS Common Chemistry |
| Name | 1,4-Bis(1,1-dimethylethyl)-2,5-dimethoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 4.2988000000000035 | RDKit |
| 4.2988 | RDKit | |
| 4.59 | chempirical lib | |
| Molar Refractivity | 76.94600000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 250.193280072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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60
40
20
0 ppm
| 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
Related
Related molecules
Other compounds with formula C16H26O2.
