Back to Search
Levulinic Acid
CAS: 123-76-2 | C5H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-76-2
Molecular Formula:
C5H8O3
Molecular Weight:
116.11599999999999 g/mol
Names and Synonyms:
Levulinic Acid
Lev-OH
3-Acetylpropanoic acid
3-Oxobutanecarboxylic acid
NSC 3716
4-Ketovaleric acid
4-Oxovaleric acid
3-Acetylpropionic acid
Levulic acid
Laevulinic acid
γ-Ketovaleric acid
β-Acetylpropionic acid
4-Oxopentanoic acid
Levulinic acid
Pentanoic acid, 4-oxo-
Identifiers:
SMILES:
CC(=O)CCC(=O)O
InChI:
InChI=1S/C5H8O3/c1-4(6)2-3-5(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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 116.12 g/mol | Legacy Database |
| density | 1.14 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Levulinic_acid None | Legacy Database |
| cas-boiling-point | 245.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(O)CCC(=O)C None | Legacy Database |
| cas-density | 1.1447 g/cm3 @ Temp: 15.0 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=JOOXCMJARBKPKM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 33 °C None | Legacy Database |
| cas-name | Levulinic acid None | Legacy Database |
| wikipedia-name | Levulinic acid None | Legacy Database |
| LogP | 0.4402 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.11599999999999 g/mol | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.550799999999988 | RDKit |
