Back to Search
3-Methyl-2-Cyclopenten-1-One
CAS: 2758-18-1 | C6H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2758-18-1
Molecular Formula:
C6H8O
Molecular Weight:
96.129 g/mol
Names and Synonyms:
3-Methyl-2-Cyclopenten-1-One
3-Methylcyclopenten-2-one
Nussol
3-Methyl-2-cyclopentene-1-one
3-Methyl-2-cyclopentenone
3-Methyl-2-cyclopenten-1-one
2-Cyclopenten-1-one, 3-methyl-
Identifiers:
SMILES:
CC1=CC(=O)CC1
InChI:
InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 96.13 g/mol | Legacy Database |
| density | 0.95 g/cm³ | Legacy Database |
| cas-boiling-point | 157.5 °C None | Legacy Database |
| cas-canonical-smile | O=C1C=C(C)CC1 None | Legacy Database |
| cas-density | 0.9467 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CHCCBPDEADMNCI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 76-77 °C None | Legacy Database |
| cas-name | 3-Methyl-2-cyclopenten-1-one None | Legacy Database |
| LogP | 1.2956 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.129 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 96.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.99799999999999 | RDKit |
