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5-Oxohexanoic Acid
CAS: 3128-06-1 | C6H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3128-06-1
Molecular Formula:
C6H10O3
Molecular Weight:
130.143 g/mol
Names and Synonyms:
5-Oxohexanoic Acid
Caproic acid, δ-oxo-
5-Oxohexanoic acid
5-Ketohexanoic acid
δ-Ketocaproic acid
γ-Acetylbutyric acid
δ-Oxocaproic acid
4-Acetylbutyric acid
5-Ketocaproic acid
5-Oxocaproic acid
δ-Ketohexanoic acid
NSC 5281
Hexanoic acid, 5-oxo-
Identifiers:
SMILES:
CC(=O)CCCC(=O)O
InChI:
InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(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 | 130.14 g/mol | Legacy Database |
| density | 1.11 g/cm³ | Legacy Database |
| cas-boiling-point | 274.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)CCCC(=O)C None | Legacy Database |
| cas-density | 1.1100 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=MGTZCLMLSSAXLD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 13.5 °C None | Legacy Database |
| cas-name | 5-Oxohexanoic acid None | Legacy Database |
| LogP | 0.8303 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.143 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.06299418 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 | 4 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 | 32.167799999999986 | RDKit |
