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3,5-Di-Tert-Butyltoluene
CAS: 15181-11-0 | C15H24
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15181-11-0
Molecular Formula:
C15H24
Molecular Mass:
204.36 g/mol
Names and Synonyms:
3,5-Di-Tert-Butyltoluene
Benzene, 1,3-bis(1,1-dimethylethyl)-5-methyl-
Toluene, 3,5-di-tert-butyl-
1,3-Bis(1,1-dimethylethyl)-5-methylbenzene
3,5-Di-tert-butyltoluene
1-Methyl-3,5-di-tert-butylbenzene
1,3-Di-tert-butyl-5-methylbenzene
3,5-Bis(tert-butyl)toluene
1,3-Ditert-butyl-5-methylbenzene
Identifiers:
SMILES:
Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChI:
InChI=1S/C15H24/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7/h8-10H,1-7H3
Key Properties
Boiling Point
234-237 °C
CAS Common Chemistry
Melting Point
31-31.9 °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 | 204.36 g/mol | CAS Common Chemistry |
| 204.35699999999997 g/mol | RDKit | |
| 204.187800768 g/mol | RDKit | |
| Boiling Point | 234-237 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C(=CC(=CC1C(C)(C)C)C(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H24/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7/h8-10H,1-7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WIXDSJRJFDWTNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31-31.9 °C | CAS Common Chemistry |
| Name | 3,5-Di-tert-butyltoluene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.590020000000004 | RDKit |
| Molar Refractivity | 68.57900000000005 | RDKit |
