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Molecule
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 Mass
- 148.25 g/mol
Identifiers
CAS Registry Number
700-12-9
SMILES
Cc1cc(C)c(C)c(C)c1C
InChI Key
BEZDDPMMPIDMGJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3
Names and Synonyms
- Pentamethylbenzene Common Name
- Benzene, 1,2,3,4,5-pentamethyl- Synonym
- Benzene, pentamethyl- Synonym
- 1,2,3,4,5-Pentamethylbenzene Synonym
- Pentamethylbenzene Synonym
- NSC 1889 Synonym
- WJB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.25 g/mol | CAS Common Chemistry |
| 148.249 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.921 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentamethylbenzene | CAS Common Chemistry |
| Boiling Point | 232 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C(=C(C(=C(C1C)C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BEZDDPMMPIDMGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54.5 °C | CAS Common Chemistry |
| Name | Pentamethylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.2287000000000017 | RDKit |
| 3.2287 | RDKit | |
| 3.22 | chempirical lib | |
| Molar Refractivity | 50.12700000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 148.125200512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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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Quick conversion
MW = 148.25 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16.
