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Molecule
Durene
CAS: 95-93-2 · C10H14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-93-2
- Molecular Formula
- C10H14
- Molecular Mass
- 134.22 g/mol
Identifiers
CAS Registry Number
95-93-2
SMILES
Cc1cc(C)c(C)cc1C
InChI Key
SQNZJJAZBFDUTD-UHFFFAOYSA-N
InChI
InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3
Names and Synonyms
- Durene Synonym
- Benzene, 1,2,4,5-tetramethyl- Synonym
- p-Xylene, 2,5-dimethyl- Synonym
- 1,2,4,5-Tetramethylbenzene Synonym
- Durene Synonym
- Durol Synonym
- NSC 6770 Synonym
- S 150 Synonym
- Xinhe S 150 Synonym
- SJB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.22 g/mol | CAS Common Chemistry |
| 134.22199999999998 g/mol | RDKit | |
| 134.222 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 |
| 2.9203 | RDKit | |
| 2.83 | chempirical lib | |
| Molar Refractivity | 45.39000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 134.109550448 g/mol | RDKit |
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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MW = 134.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14.
