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Molecule
3-Methyl-2-Cyclopenten-1-One
CAS: 2758-18-1 · C6H8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2758-18-1
- Molecular Formula
- C6H8O
- Molecular Mass
- 96.13 g/mol
Identifiers
CAS Registry Number
2758-18-1
SMILES
CC1=CC(=O)CC1
InChI Key
CHCCBPDEADMNCI-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3
Names and Synonyms
- 3-Methyl-2-Cyclopenten-1-One Systematic Name
- 2-Cyclopenten-1-one, 3-methyl- Synonym
- 3-Methyl-2-cyclopenten-1-one Synonym
- 3-Methyl-2-cyclopentenone Synonym
- 3-Methyl-2-cyclopentene-1-one Synonym
- Nussol Synonym
- 3-Methylcyclopenten-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.13 g/mol | CAS Common Chemistry |
| 96.129 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9467 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 157.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CHCCBPDEADMNCI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76-77 °C | CAS Common Chemistry |
| Name | 3-Methyl-2-cyclopenten-1-one | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.2956 | RDKit |
| 1.39 | chempirical lib | |
| Molar Refractivity | 27.99799999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 96.057514876 g/mol | RDKit |
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
160
140
120
100
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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.
External Resources
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MW = 96.13 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O.
