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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 Mass:
134.22 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
Key Properties
Boiling Point
198 °C
CAS Common Chemistry
Melting Point
-23.7 °C
CAS Common Chemistry
Density
0.89 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 | 134.22 g/mol | CAS Common Chemistry |
| 134.222 g/mol | RDKit | |
| 134.109550448 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8906 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isodurene | CAS Common Chemistry |
| Boiling Point | 198 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C(=CC(=C(C1C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14/c1-7-5-8(2)10(4)9(3)6-7/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BFIMMTCNYPIMRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -23.7 °C | CAS Common Chemistry |
| Name | 1,2,3,5-Tetramethylbenzene | CAS Common Chemistry |
| Isodurene | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.9202800000000018 | RDKit |
| Molar Refractivity | 45.39000000000002 | RDKit |
