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Molecule
Cumene
CAS: 98-82-8 · C9H12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-82-8
- Molecular Formula
- C9H12
- Molecular Mass
- 120.19 g/mol
Identifiers
CAS Registry Number
98-82-8
SMILES
CC(C)c1ccccc1
InChI Key
RWGFKTVRMDUZSP-UHFFFAOYSA-N
InChI
InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
Names and Synonyms
- Cumene Common Name
- Benzene, (1-methylethyl)- Synonym
- Cumene Synonym
- (1-Methylethyl)benzene Synonym
- Cumol Synonym
- Isopropylbenzene Synonym
- 2-Phenylpropane Synonym
- NSC 8776 Synonym
- i-Propylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.19 g/mol | CAS Common Chemistry |
| 120.19499999999995 g/mol | RDKit | |
| 120.195 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.862 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cumene | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RWGFKTVRMDUZSP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -96.0 °C | CAS Common Chemistry |
| Name | Cumene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.8100000000000014 | RDKit |
| 2.81 | RDKit | |
| Molar Refractivity | 40.53100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 120.093900384 g/mol | RDKit |
| Boiling Point | 152.4 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 120.19 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12.
