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2-Hydroxy-3-Methyl-2-Cyclopenten-1-One
CAS: 80-71-7 | C6H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80-71-7
Molecular Formula:
C6H8O2
Molecular Mass:
112.13 g/mol
Names and Synonyms:
2-Hydroxy-3-Methyl-2-Cyclopenten-1-One
2-Cyclopenten-1-one, 2-hydroxy-3-methyl-
2-Hydroxy-3-methyl-2-cyclopenten-1-one
Cyclotene
Cycloten
2-Hydroxy-3-methyl-2-cyclopentenone
Corylon
3-Methylcyclopent-2-en-2-ol-1-one
Corylone
3-Methyl-2-hydroxy-2-cyclopentenone
2-Hydroxy-1-methylcyclopenten-3-one
Maple lactone
Cyclotene (odorant)
NSC 133445
NSC 84226
2-Hydroxy-3-methyl-2-cyclopentene-1-one
MCP
2-Hydroxy-1-methyl-1-cyclopentene-3-one
3-Methyl-2-hydroxy-2-cyclopenten-1-one
Identifiers:
SMILES:
CC1=C(O)C(=O)CC1
InChI:
InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h8H,2-3H2,1H3
Key Properties
Boiling Point
100-102 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
73-85 °C @ Solvent: Water
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 | 112.13 g/mol | CAS Common Chemistry |
| 112.128 g/mol | RDKit | |
| 112.052429496 g/mol | RDKit | |
| Boiling Point | 100-102 °C @ Press: 20 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 29.56979999999999 | RDKit |
