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6-Oxoheptanoic Acid
CAS: 3128-07-2 | C7H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3128-07-2
Molecular Formula:
C7H12O3
Molecular Weight:
144.17000000000002 g/mol
Names and Synonyms:
6-Oxoheptanoic Acid
Heptanoic acid, 6-oxo-
6-Oxoheptanoic acid
6-Ketoheptanoic acid
ε-Oxoenanthic acid
Acetovaleric acid
6-Oxoenanthic acid
5-Acetylvaleric acid
ε-Ketoheptanoic acid
NSC 167591
Identifiers:
SMILES:
CC(=O)CCCCC(=O)O
InChI:
InChI=1S/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h2-5H2,1H3,(H,9,10)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.17000000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.078644244 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2204 | RDKit |
| molecular_mass | 144.17 g/mol | Legacy Database |
| cas-boiling-point | 166-167 °C @ Press: 9 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)CCCCC(=O)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h2-5H2,1H3,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=IZOQMUVIDMLRDC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 33 °C None | Legacy Database |
| cas-name | 6-Oxoheptanoic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.78479999999999 | RDKit |
