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Β-Butyrolactone
CAS: 3068-88-0 | C4H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3068-88-0
Molecular Formula:
C4H6O2
Molecular Weight:
86.08999999999999 g/mol
Names and Synonyms:
Β-Butyrolactone
Synonym
2-Oxetanone, 4-methyl-
Synonym
Butyric acid, 3-hydroxy-, β-lactone
Synonym
Butyric acid, β-hydroxy-, lactone
Synonym
4-Methyl-2-oxetanone
Synonym
β-Butyrolactone
Synonym
3-Hydroxybutyric acid lactone
Synonym
Butanoic acid, 3-hydroxy-, β-lactone
Synonym
β-Methylpropiolactone
Synonym
β-Methyl-β-propiolactone
Synonym
(±)-β-Butyrolactone
Synonym
(RS)-β-Butyrolactone
Synonym
DL-β-Butyrolactone
Synonym
(±)-β-Methylpropiolactone
Synonym
rac-β-Butyrolactone
Synonym
Identifiers:
SMILES:
CC1CC(=O)O1
InChI:
InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 86.09 g/mol | Legacy Database |
| density | 1.04 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/%CE%92-Butyrolactone None | Legacy Database |
| cas-boiling-point | 56-58 °C @ Press: 9 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OC(C)C1 None | Legacy Database |
| cas-density | 1.044 g/cm3 @ Temp: 15.630 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GSCLMSFRWBPUSK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | β-Butyrolactone None | Legacy Database |
| wikipedia-name | β-Butyrolactone None | Legacy Database |
| LogP | 0.3218 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 86.08999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 86.036779432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.170999999999996 | RDKit |