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1,4-Diisopropylbenzene
CAS: 100-18-5 | C12H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-18-5
Molecular Formula:
C12H18
Molecular Mass:
162.28 g/mol
Names and Synonyms:
1,4-Diisopropylbenzene
Benzene, 1,4-bis(1-methylethyl)-
Benzene, p-diisopropyl-
1,4-Bis(1-methylethyl)benzene
p-Diisopropylbenzene
1,4-Diisopropylbenzene
p-Di-iso-propylbenzene
NSC 84198
1,4-Bis(isopropyl)benzene
1,4-Di(propan-2-yl)benzene
1,4-Bis(propan-2-yl)benzene
Identifiers:
SMILES:
CC(C)c1ccc(C(C)C)cc1
InChI:
InChI=1S/C12H18/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5-10H,1-4H3
Key Properties
Boiling Point
210.3 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-17.1 °C
CAS Common Chemistry
Density
0.86 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 | 162.28 g/mol | CAS Common Chemistry |
| 162.27599999999998 g/mol | RDKit | |
| 162.140850576 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8568 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 210.3 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(C=CC1C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5-10H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SPPWGCYEYAMHDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -17.1 °C | CAS Common Chemistry |
| Name | 1,4-Diisopropylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.9334000000000033 | RDKit |
| Molar Refractivity | 54.62000000000004 | RDKit |
