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Alpha-Ketovaleric Acid
CAS: 1821-02-9 | C5H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1821-02-9
Molecular Formula:
C5H8O3
Molecular Weight:
116.11599999999997 g/mol
Names and Synonyms:
Alpha-Ketovaleric Acid
Pentanoic acid, 2-oxo-
Valeric acid, 2-oxo-
2-Oxopentanoic acid
α-Oxovaleric acid
α-Oxo-n-valeric acid
α-Ketovaleric acid
2-Oxovaleric acid
α-Oxopentanoic acid
2-Ketovaleric acid
α-keto-Valeric acid
2-Ketopentanoic acid
2-Oxo-n-valeric acid
2-Ketopentanoate
Identifiers:
SMILES:
CCCC(=O)C(=O)O
InChI:
InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
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
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.047344116 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 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 | 0.4402 | RDKit |
| molecular_mass | 116.12 g/mol | Legacy Database |
| density | 1.10 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Alpha-Ketovaleric_acid None | Legacy Database |
| cas-boiling-point | 179 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)C(=O)CCC None | Legacy Database |
| cas-density | 1.097 g/cm3 @ Temp: 14 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=KDVFRMMRZOCFLS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 6.5 °C None | Legacy Database |
| cas-name | 2-Oxovaleric acid None | Legacy Database |
| wikipedia-name | alpha-Ketovaleric acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.550799999999988 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.11599999999997 g/mol | RDKit |
