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2-Acetylbutyrolactone
CAS: 517-23-7 | C6H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
517-23-7
Molecular Formula:
C6H8O3
Molecular Weight:
128.127 g/mol
Names and Synonyms:
2-Acetylbutyrolactone
3-Acetyloxolan-2-one
3-Acetyl-4,5-dihydro-3H-2-furanone
3-Acetyl-4,5-dihydrofuran-2-one
3-Acetyldihydrofuran-2-one
NSC 2019
Dihydro-3-acetyl-2(3H)-furanone
2-Acetylbutanolide
2-Acetyl-γ-butyrolactone
2-Oxo-3-acetyltetrahydrofuran
α-Acetyl-γ-butyrolactone
3-Acetyltetrahydro-2-furanone
2-Acetylbutyrolactone
α-(2-Hydroxyethyl)acetoacetic acid γ-lactone
α-Acetyl-γ-hydroxybutyric acid γ-lactone
3-Acetyl-4,5-dihydro-2(3H)-furanone
α-Acetylbutyrolactone
α-Acetobutyrolactone
3-Acetyldihydro-2(3H)-furanone
Acetoacetic acid, 2-(2-hydroxyethyl)-, γ-lactone
2(3H)-Furanone, 3-acetyldihydro-
Identifiers:
SMILES:
CC(=O)C1CCOC1=O
InChI:
InChI=1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.127 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.047344116 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.13850000000000007 | RDKit |
| molecular_mass | 128.13 g/mol | Legacy Database |
| density | 1.18 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Acetylbutyrolactone None | Legacy Database |
| cas-boiling-point | 142 °C None | Legacy Database |
| cas-canonical-smile | O=C1OCCC1C(=O)C None | Legacy Database |
| cas-density | 1.1846 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OMQHDIHZSDEIFH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <25 °C None | Legacy Database |
| cas-name | 2-Acetylbutyrolactone None | Legacy Database |
| wikipedia-name | 2-Acetylbutyrolactone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.746999999999986 | RDKit |
