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Pentamethylbenzene
CAS: 700-12-9 | C11H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
700-12-9
Molecular Formula:
C11H16
Molecular Weight:
148.249 g/mol
Names and Synonyms:
Pentamethylbenzene
WJB
NSC 1889
Pentamethylbenzene
1,2,3,4,5-Pentamethylbenzene
Benzene, pentamethyl-
Benzene, 1,2,3,4,5-pentamethyl-
Identifiers:
SMILES:
Cc1cc(C)c(C)c(C)c1C
InChI:
InChI=1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 148.25 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Pentamethylbenzene None | Legacy Database |
| cas-boiling-point | 232 °C None | Legacy Database |
| cas-canonical-smile | C=1C(=C(C(=C(C1C)C)C)C)C None | Legacy Database |
| cas-density | 0.921 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BEZDDPMMPIDMGJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 54.5 °C None | Legacy Database |
| cas-name | Pentamethylbenzene None | Legacy Database |
| wikipedia-name | Pentamethylbenzene None | Legacy Database |
| LogP | 3.2287000000000017 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.249 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.125200512 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 50.12700000000003 | RDKit |
