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Hexamethylbenzene
CAS: 87-85-4 | C12H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87-85-4
Molecular Formula:
C12H18
Molecular Mass:
162.28 g/mol
Names and Synonyms:
Hexamethylbenzene
Benzene, 1,2,3,4,5,6-hexamethyl-
Benzene, hexamethyl-
1,2,3,4,5,6-Hexamethylbenzene
Hexamethylbenzene
Mellitene
NSC 3838
Identifiers:
SMILES:
Cc1c(C)c(C)c(C)c(C)c1C
InChI:
InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3
Key Properties
Boiling Point
263.4 °C
CAS Common Chemistry
Melting Point
166.5 °C
CAS Common Chemistry
Density
1.04 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 | 162.28 g/mol | CAS Common Chemistry |
| 162.27599999999998 g/mol | RDKit | |
| 162.140850576 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.042 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexamethylbenzene | CAS Common Chemistry |
| Boiling Point | 263.4 °C | CAS Common Chemistry |
| Canonical SMILES | C=1(C(=C(C(=C(C1C)C)C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YUWFEBAXEOLKSG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166.5 °C | CAS Common Chemistry |
| Name | Hexamethylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.5371200000000025 | RDKit |
| Molar Refractivity | 54.86400000000003 | RDKit |
