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3-Oxocyclopentanecarboxylic Acid
CAS: 98-78-2 | C6H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-78-2
Molecular Formula:
C6H8O3
Molecular Weight:
128.12699999999998 g/mol
Names and Synonyms:
3-Oxocyclopentanecarboxylic Acid
3-Carboxycyclopentanone
3-Oxocyclopentane-1-carboxylic acid
3-Ketocyclopentylcarboxylic acid
NSC 19869
Cyclopentanone-3-carboxylic acid
3-Oxocyclopentanecarboxylic acid
Cyclopentanecarboxylic acid, 3-oxo-
Identifiers:
SMILES:
O=C1CCC(C(=O)O)C1
InChI:
InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9)
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 | 128.13 g/mol | Legacy Database |
| cas-boiling-point | 178-180 °C @ Press: 17 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C1CC(=O)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=RDSNBKRWKBMPOP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 65 °C None | Legacy Database |
| cas-name | 3-Oxocyclopentanecarboxylic acid None | Legacy Database |
| LogP | 0.4402 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.12699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.047344116 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 | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.983799999999988 | RDKit |
