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2,3,4,5-Tetramethyl-2-Cyclopentenone
CAS: 54458-61-6 | C9H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54458-61-6
Molecular Formula:
C9H14O
Molecular Weight:
138.20999999999998 g/mol
Names and Synonyms:
2,3,4,5-Tetramethyl-2-Cyclopentenone
2,3,4,5-Tetramethylcyclopentenone
2,3,4,5-Tetramethylcyclopenten-1-one
Tetramethylcyclopent-2-enone
2,3,4,5-Tetramethyl-2-cyclopentenone
2,3,4,5-Tetramethyl-2-cyclopenten-1-one
2-Cyclopenten-1-one, 2,3,4,5-tetramethyl-
Identifiers:
SMILES:
CC1=C(C)C(C)C(C)C1=O
InChI:
InChI=1S/C9H14O/c1-5-6(2)8(4)9(10)7(5)3/h5,7H,1-4H3
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 | 138.21 g/mol | Legacy Database |
| cas-boiling-point | 59.8 °C @ Press: 3.3 Torr None | Legacy Database |
| cas-canonical-smile | O=C1C(=C(C)C(C)C1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H14O/c1-5-6(2)8(4)9(10)7(5)3/h5,7H,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ARUAYSANQMCCEN-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,3,4,5-Tetramethyl-2-cyclopentenone None | Legacy Database |
| LogP | 2.1776999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.20999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.104465068 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.70900000000002 | RDKit |
