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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 Mass:
116.12 g/mol
Names and Synonyms:
Levulinic Acid
Pentanoic acid, 4-oxo-
Levulinic acid
4-Oxopentanoic acid
β-Acetylpropionic acid
γ-Ketovaleric acid
Laevulinic acid
Levulic acid
3-Acetylpropionic acid
4-Oxovaleric acid
4-Ketovaleric acid
NSC 3716
3-Oxobutanecarboxylic acid
3-Acetylpropanoic acid
Lev-OH
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)
Key Properties
Boiling Point
245.5 °C
CAS Common Chemistry
Melting Point
33 °C
CAS Common Chemistry
Density
1.14 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.12 g/mol | CAS Common Chemistry |
| 116.11599999999999 g/mol | RDKit | |
| 116.047344116 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1447 g/cm3 @ Temp: 15.0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Levulinic_acid | CAS Common Chemistry |
| Boiling Point | 245.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=JOOXCMJARBKPKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33 °C | CAS Common Chemistry |
| Name | Levulinic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 0.4402 | RDKit |
| Molar Refractivity | 27.550799999999988 | RDKit |
