Back to Search
1,3,5-Tri-Tert-Butylbenzene
CAS: 1460-02-2 | C18H30
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1460-02-2
Molecular Formula:
C18H30
Molecular Mass:
246.44 g/mol
Names and Synonyms:
1,3,5-Tri-Tert-Butylbenzene
Benzene, 1,3,5-tris(1,1-dimethylethyl)-
Benzene, 1,3,5-tri-tert-butyl-
1,3,5-Tris(1,1-dimethylethyl)benzene
1,3,5-Tri-tert-butylbenzene
1,3,5-Tri-t-butylbenzene
1,3,5-Tris(tert-butyl)benzene
1,3,5-Tritert-butylbenzene
Identifiers:
SMILES:
CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChI:
InChI=1S/C18H30/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9/h10-12H,1-9H3
Key Properties
Boiling Point
115-130 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
73 °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 | 246.44 g/mol | CAS Common Chemistry |
| 246.43799999999996 g/mol | RDKit | |
| 246.23475095999999 g/mol | RDKit | |
| Boiling Point | 115-130 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C(=CC(=CC1C(C)(C)C)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H30/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9/h10-12H,1-9H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GUFMBISUSZUUCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73 °C | CAS Common Chemistry |
| Name | 1,3,5-Tri-tert-butylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 5.579100000000006 | RDKit |
| Molar Refractivity | 82.54200000000007 | RDKit |
