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Molecule
2,3,4,5-Tetramethyl-2-Cyclopentenone
CAS: 54458-61-6 · C9H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54458-61-6
- Molecular Formula
- C9H14O
- Molecular Mass
- 138.21 g/mol
Identifiers
CAS Registry Number
54458-61-6
SMILES
CC1=C(C)C(C)C(C)C1=O
InChI Key
ARUAYSANQMCCEN-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O/c1-5-6(2)8(4)9(10)7(5)3/h5,7H,1-4H3
Names and Synonyms
- 2,3,4,5-Tetramethyl-2-Cyclopentenone Systematic Name
- 2-Cyclopenten-1-one, 2,3,4,5-tetramethyl- Synonym
- 2,3,4,5-Tetramethyl-2-cyclopenten-1-one Synonym
- 2,3,4,5-Tetramethyl-2-cyclopentenone Synonym
- Tetramethylcyclopent-2-enone Synonym
- 2,3,4,5-Tetramethylcyclopenten-1-one Synonym
- 2,3,4,5-Tetramethylcyclopentenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.21 g/mol | CAS Common Chemistry |
| 138.20999999999998 g/mol | RDKit | |
| 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 |
| 2.1777 | RDKit | |
| Molar Refractivity | 41.70900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 138.104465068 g/mol | RDKit |
| Boiling Point | 59.8 °C @ 3.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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MW = 138.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14O.
