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Durene
CAS: 95-93-2 | C10H14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-93-2
Molecular Formula:
C10H14
Molecular Mass:
134.22 g/mol
Names and Synonyms:
Durene
Benzene, 1,2,4,5-tetramethyl-
p-Xylene, 2,5-dimethyl-
1,2,4,5-Tetramethylbenzene
Durene
Durol
NSC 6770
S 150
Xinhe S 150
SJB
Identifiers:
SMILES:
Cc1cc(C)c(C)cc1C
InChI:
InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3
Key Properties
Boiling Point
196.8 °C
CAS Common Chemistry
Melting Point
79.3 °C
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 |
| 134.22199999999998 g/mol | RDKit | |
| 134.109550448 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Durene | CAS Common Chemistry |
| Boiling Point | 196.8 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C(=C(C=C(C1C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SQNZJJAZBFDUTD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79.3 °C | CAS Common Chemistry |
| Name | Durene | 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 |
