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Molecule
2-Hydroxy-3-Methyl-2-Cyclopenten-1-One
CAS: 80-71-7 · C6H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80-71-7
- Molecular Formula
- C6H8O2
- Molecular Mass
- 112.13 g/mol
Identifiers
CAS Registry Number
80-71-7
SMILES
CC1=C(O)C(=O)CC1
InChI Key
CFAKWWQIUFSQFU-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h8H,2-3H2,1H3
Names and Synonyms
- 2-Hydroxy-3-Methyl-2-Cyclopenten-1-One Systematic Name
- 2-Cyclopenten-1-one, 2-hydroxy-3-methyl- Synonym
- 2-Hydroxy-3-methyl-2-cyclopenten-1-one Synonym
- Cyclotene Synonym
- Cycloten Synonym
- 2-Hydroxy-3-methyl-2-cyclopentenone Synonym
- Corylon Synonym
- 3-Methylcyclopent-2-en-2-ol-1-one Synonym
- Corylone Synonym
- 3-Methyl-2-hydroxy-2-cyclopentenone Synonym
- 2-Hydroxy-1-methylcyclopenten-3-one Synonym
- Maple lactone Synonym
- Cyclotene (odorant) Synonym
- NSC 133445 Synonym
- NSC 84226 Synonym
- 2-Hydroxy-3-methyl-2-cyclopentene-1-one Synonym
- MCP Synonym
- 2-Hydroxy-1-methyl-1-cyclopentene-3-one Synonym
- 3-Methyl-2-hydroxy-2-cyclopenten-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.13 g/mol | CAS Common Chemistry |
| 112.128 g/mol | RDKit | |
| Canonical SMILES | O=C1C(O)=C(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h8H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CFAKWWQIUFSQFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73-85 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2-Hydroxy-3-methyl-2-cyclopenten-1-one | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.1813 | RDKit |
| 1.1 | chempirical lib | |
| Molar Refractivity | 29.56979999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 112.052429496 g/mol | RDKit |
| Boiling Point | 100-102 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 112.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O2.
