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Molecule
2-Acetylbutyrolactone
CAS: 517-23-7 · C6H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 517-23-7
- Molecular Formula
- C6H8O3
- Molecular Mass
- 128.13 g/mol
Identifiers
CAS Registry Number
517-23-7
SMILES
CC(=O)C1CCOC1=O
InChI Key
OMQHDIHZSDEIFH-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3
Names and Synonyms
- 2-Acetylbutyrolactone Systematic Name
- 2(3H)-Furanone, 3-acetyldihydro- Synonym
- Acetoacetic acid, 2-(2-hydroxyethyl)-, γ-lactone Synonym
- 3-Acetyldihydro-2(3H)-furanone Synonym
- α-Acetobutyrolactone Synonym
- α-Acetylbutyrolactone Synonym
- 3-Acetyl-4,5-dihydro-2(3H)-furanone Synonym
- α-Acetyl-γ-hydroxybutyric acid γ-lactone Synonym
- α-(2-Hydroxyethyl)acetoacetic acid γ-lactone Synonym
- 2-Acetylbutyrolactone Synonym
- 3-Acetyltetrahydro-2-furanone Synonym
- α-Acetyl-γ-butyrolactone Synonym
- 2-Oxo-3-acetyltetrahydrofuran Synonym
- 2-Acetyl-γ-butyrolactone Synonym
- 2-Acetylbutanolide Synonym
- Dihydro-3-acetyl-2(3H)-furanone Synonym
- NSC 2019 Synonym
- 3-Acetyldihydrofuran-2-one Synonym
- 3-Acetyl-4,5-dihydrofuran-2-one Synonym
- 3-Acetyl-4,5-dihydro-3H-2-furanone Synonym
- 3-Acetyloxolan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.13 g/mol | CAS Common Chemistry |
| 128.127 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1846 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Acetylbutyrolactone | CAS Common Chemistry |
| Boiling Point | 142 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OCCC1C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OMQHDIHZSDEIFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | 2-Acetylbutyrolactone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.13850000000000007 | RDKit |
| 0.1385 | RDKit | |
| Molar Refractivity | 29.746999999999986 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 128.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 128.13 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O3.
