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Isodurene
CAS: 527-53-7 | C10H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
527-53-7
Molecular Formula:
C10H14
Molecular Weight:
134.222 g/mol
Names and Synonyms:
Isodurene
Benzene, 1,2,3,5-tetramethyl-
1,2,3,5-Tetramethylbenzene
Isodurene
1,3,4,5-Tetramethylbenzene
NSC 8091
Identifiers:
SMILES:
Cc1cc(C)c(C)c(C)c1
InChI:
InChI=1S/C10H14/c1-7-5-8(2)10(4)9(3)6-7/h5-6H,1-4H3
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 | 134.222 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.109550448 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 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 | 2.9202800000000018 | RDKit |
| molecular_mass | 134.22 g/mol | Legacy Database |
| density | 0.89 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Isodurene None | Legacy Database |
| cas-boiling-point | 198 °C None | Legacy Database |
| cas-canonical-smile | C=1C(=CC(=C(C1C)C)C)C None | Legacy Database |
| cas-density | 0.8906 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H14/c1-7-5-8(2)10(4)9(3)6-7/h5-6H,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BFIMMTCNYPIMRN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -23.7 °C None | Legacy Database |
| cas-name | 1,2,3,5-Tetramethylbenzene None | Legacy Database |
| wikipedia-name | Isodurene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.39000000000002 | RDKit |
