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Molecule
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
Identifiers
CAS Registry Number
99-62-7
SMILES
CC(C)c1cccc(C(C)C)c1
InChI Key
UNEATYXSUBPPKP-UHFFFAOYSA-N
InChI
InChI=1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3
Names and Synonyms
- 1,3-Diisopropylbenzene Systematic Name
- Benzene, 1,3-bis(1-methylethyl)- Synonym
- Benzene, m-diisopropyl- Synonym
- 1,3-Bis(1-methylethyl)benzene Synonym
- 1,3-Diisopropylbenzene Synonym
- m-Di-iso-propylbenzene Synonym
- m-Diisopropylbenzene Synonym
- m-Diisopropylbenzene Synonym
- 3,5-Diisopropylbenzene Synonym
- 1,3-Di(propan-2-yl)benzene Synonym
- 1,3-Bis(propan-2-yl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.28 g/mol | CAS Common Chemistry |
| 162.27599999999995 g/mol | RDKit | |
| 162.276 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8559 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Diisopropylbenzene | 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 |
| 3.9334 | RDKit | |
| 3.61 | chempirical lib | |
| Molar Refractivity | 54.62000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 162.140850576 g/mol | RDKit |
| Boiling Point | 203.2 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 162.28 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18.
