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1,3-Diisopropylbenzene
CAS: 99-62-7 | C12H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-62-7
Molecular Formula:
C12H18
Molecular Mass:
162.28 g/mol
Names and Synonyms:
1,3-Diisopropylbenzene
Benzene, 1,3-bis(1-methylethyl)-
Benzene, m-diisopropyl-
1,3-Bis(1-methylethyl)benzene
1,3-Diisopropylbenzene
m-Di-iso-propylbenzene
m-Diisopropylbenzene
m-Diisopropylbenzene
3,5-Diisopropylbenzene
1,3-Di(propan-2-yl)benzene
1,3-Bis(propan-2-yl)benzene
Identifiers:
SMILES:
CC(C)c1cccc(C(C)C)c1
InChI:
InChI=1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3
Key Properties
Boiling Point
203.2 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-61 °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 |
| 162.27599999999995 g/mol | RDKit | |
| 162.140850576 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8559 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Diisopropylbenzene | CAS Common Chemistry |
| Boiling Point | 203.2 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=C(C=C(C1)C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UNEATYXSUBPPKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -61 °C | CAS Common Chemistry |
| Name | 1,3-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 | 3.9334000000000024 | RDKit |
| Molar Refractivity | 54.62000000000004 | RDKit |
