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1-(2,3,4,5,6-Pentamethylphenyl)Ethanone
CAS: 2040-01-9 | C13H18O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2040-01-9
Molecular Formula:
C13H18O
Molecular Mass:
190.29 g/mol
Names and Synonyms:
1-(2,3,4,5,6-Pentamethylphenyl)Ethanone
Ethanone, 1-(2,3,4,5,6-pentamethylphenyl)-
Acetophenone, 2′,3′,4′,5′,6′-pentamethyl-
Ethanone, 1-(pentamethylphenyl)-
Acetophenone, 2,3,4,5,6-pentamethyl-
1-(2,3,4,5,6-Pentamethylphenyl)ethanone
2′,3′,4′,5′,6′-Pentamethylacetophenone
Acetylpentamethylbenzene
Methyl 2,3,4,5,6-pentamethylphenyl ketone
2,3,4,5,6-Pentamethylacetophenone
1-(Pentamethylphenyl)ethan-1-one
1-(2,3,4,5,6-Pentamethylphenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1c(C)c(C)c(C)c(C)c1C
InChI:
InChI=1S/C13H18O/c1-7-8(2)10(4)13(12(6)14)11(5)9(7)3/h1-6H3
Key Properties
Boiling Point
144-145 °C @ Press: 8 Torr
CAS Common Chemistry
Melting Point
241.7 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 190.29 g/mol | CAS Common Chemistry |
| 190.28599999999997 g/mol | RDKit | |
| 190.135765196 g/mol | RDKit | |
| Boiling Point | 144-145 °C @ Press: 8 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 60.13150000000003 | RDKit |
