Back to Search
3,4-Dimethyl-1,2-Cyclopentanedione
CAS: 13494-06-9 | C7H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13494-06-9
Molecular Formula:
C7H10O2
Molecular Weight:
126.15499999999997 g/mol
Names and Synonyms:
3,4-Dimethyl-1,2-Cyclopentanedione
1,2-Cyclopentanedione, 3,4-dimethyl-
3,4-Dimethyl-1,2-cyclopentanedione
Identifiers:
SMILES:
CC1CC(=O)C(=O)C1C
InChI:
InChI=1S/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4-5H,3H2,1-2H3
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 | 126.15 g/mol | Legacy Database |
| cas-boiling-point | 66 °C @ Press: 1 Torr None | Legacy Database |
| cas-canonical-smile | O=C1C(=O)C(C)C(C)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4-5H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WGAVDEVFJDQIMZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 71-72 °C None | Legacy Database |
| cas-name | 3,4-Dimethyl-1,2-cyclopentanedione None | Legacy Database |
| LogP | 0.8005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.15499999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 34.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.95899999999999 | RDKit |
