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Cumene
CAS: 98-82-8 | C9H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-82-8
Molecular Formula:
C9H12
Molecular Weight:
120.19499999999995 g/mol
Names and Synonyms:
Cumene
i-Propylbenzene
NSC 8776
2-Phenylpropane
Isopropylbenzene
Cumol
(1-Methylethyl)benzene
Cumene
Benzene, (1-methylethyl)-
Identifiers:
SMILES:
CC(C)c1ccccc1
InChI:
InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.19499999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.093900384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.8100000000000014 | RDKit |
| molecular_mass | 120.19 g/mol | Legacy Database |
| density | 0.86 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Cumene None | Legacy Database |
| cas-boiling-point | 152.4 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | C=1C=CC(=CC1)C(C)C None | Legacy Database |
| cas-density | 0.862 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RWGFKTVRMDUZSP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -96.0 °C None | Legacy Database |
| cas-name | Cumene None | Legacy Database |
| wikipedia-name | Cumene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.53100000000002 | RDKit |
