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Molecule
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
Identifiers
CAS Registry Number
123-76-2
SMILES
CC(=O)CCC(=O)O
InChI Key
JOOXCMJARBKPKM-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
Names and Synonyms
- Levulinic Acid Common Name
- Pentanoic acid, 4-oxo- Synonym
- Levulinic acid Synonym
- 4-Oxopentanoic acid Synonym
- β-Acetylpropionic acid Synonym
- γ-Ketovaleric acid Synonym
- Laevulinic acid Synonym
- Levulic acid Synonym
- 3-Acetylpropionic acid Synonym
- 4-Oxovaleric acid Synonym
- 4-Ketovaleric acid Synonym
- NSC 3716 Synonym
- 3-Oxobutanecarboxylic acid Synonym
- 3-Acetylpropanoic acid Synonym
- Lev-OH Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.12 g/mol | CAS Common Chemistry |
| 116.11599999999999 g/mol | RDKit | |
| 116.116 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.1447 g/cm3 @ 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 |
| 54.37 Ų | RDKit | |
| LogP | 0.4402 | RDKit |
| Molar Refractivity | 27.550799999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 116.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 116.12 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O3.
