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1,3,5-Triisopropylbenzene
CAS: 717-74-8 | C15H24
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
717-74-8
Molecular Formula:
C15H24
Molecular Mass:
204.36 g/mol
Names and Synonyms:
1,3,5-Triisopropylbenzene
Benzene, 1,3,5-tris(1-methylethyl)-
Benzene, 1,3,5-triisopropyl-
1,3,5-Tris(1-methylethyl)benzene
2,4,6-Triisopropylbenzene
1,3,5-Triisopropylbenzene
1,3,5-Tris(isopropyl)benzene
NSC 403075
1,3,5-Tri(propan-2-yl)benzene
1,3,5-Tris(propan-2-yl)benzene
Identifiers:
SMILES:
CC(C)c1cc(C(C)C)cc(C(C)C)c1
InChI:
InChI=1S/C15H24/c1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6/h7-12H,1-6H3
Key Properties
Boiling Point
238 °C
CAS Common Chemistry
Melting Point
-7.4 °C
CAS Common Chemistry
Density
0.85 g/cm³
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 | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8547 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 238 °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/c1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6/h7-12H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VUMCUSHVMYIRMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -7.4 °C | CAS Common Chemistry |
| Name | 1,3,5-Triisopropylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.056800000000004 | RDKit |
| Molar Refractivity | 68.70900000000005 | RDKit |
