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Molecule
1-(2,3,4,5,6-Pentamethylphenyl)Ethanone
CAS: 2040-01-9 · C13H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2040-01-9
- Molecular Formula
- C13H18O
- Molecular Mass
- 190.29 g/mol
Identifiers
CAS Registry Number
2040-01-9
SMILES
CC(=O)c1c(C)c(C)c(C)c(C)c1C
InChI Key
CTTYWXDVWGKHKJ-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O/c1-7-8(2)10(4)13(12(6)14)11(5)9(7)3/h1-6H3
Names and Synonyms
- 1-(2,3,4,5,6-Pentamethylphenyl)Ethanone Synonym
- Ethanone, 1-(2,3,4,5,6-pentamethylphenyl)- Synonym
- Acetophenone, 2′,3′,4′,5′,6′-pentamethyl- Synonym
- Ethanone, 1-(pentamethylphenyl)- Synonym
- Acetophenone, 2,3,4,5,6-pentamethyl- Synonym
- 1-(2,3,4,5,6-Pentamethylphenyl)ethanone Synonym
- 2′,3′,4′,5′,6′-Pentamethylacetophenone Synonym
- Acetylpentamethylbenzene Synonym
- Methyl 2,3,4,5,6-pentamethylphenyl ketone Synonym
- 2,3,4,5,6-Pentamethylacetophenone Synonym
- 1-(Pentamethylphenyl)ethan-1-one Synonym
- 1-(2,3,4,5,6-Pentamethylphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.29 g/mol | CAS Common Chemistry |
| 190.28599999999997 g/mol | RDKit | |
| 190.286 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C(=C(C(=C(C1C)C)C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O/c1-7-8(2)10(4)13(12(6)14)11(5)9(7)3/h1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CTTYWXDVWGKHKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 241.7 °C | CAS Common Chemistry |
| Name | 1-(2,3,4,5,6-Pentamethylphenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.431300000000002 | RDKit |
| 3.4313 | RDKit | |
| 3.41 | chempirical lib | |
| Molar Refractivity | 60.13150000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 190.135765196 g/mol | RDKit |
| Boiling Point | 144-145 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 190.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18O.
