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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 Mass:
138.21 g/mol
Names and Synonyms:
2,3,4,5-Tetramethyl-2-Cyclopentenone
2-Cyclopenten-1-one, 2,3,4,5-tetramethyl-
2,3,4,5-Tetramethyl-2-cyclopenten-1-one
2,3,4,5-Tetramethyl-2-cyclopentenone
Tetramethylcyclopent-2-enone
2,3,4,5-Tetramethylcyclopenten-1-one
2,3,4,5-Tetramethylcyclopentenone
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
Key Properties
Boiling Point
59.8 °C @ Press: 3.3 Torr
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.21 g/mol | CAS Common Chemistry |
| 138.20999999999998 g/mol | RDKit | |
| 138.104465068 g/mol | RDKit | |
| Boiling Point | 59.8 °C @ Press: 3.3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=C(C)C(C)C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O/c1-5-6(2)8(4)9(10)7(5)3/h5,7H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ARUAYSANQMCCEN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,4,5-Tetramethyl-2-cyclopentenone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.1776999999999997 | RDKit |
| Molar Refractivity | 41.70900000000002 | RDKit |
