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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 Mass:
86.09 g/mol
Names and Synonyms:
Β-Butyrolactone
2-Oxetanone, 4-methyl-
Butyric acid, 3-hydroxy-, β-lactone
Butyric acid, β-hydroxy-, lactone
4-Methyl-2-oxetanone
β-Butyrolactone
3-Hydroxybutyric acid lactone
Butanoic acid, 3-hydroxy-, β-lactone
β-Methylpropiolactone
β-Methyl-β-propiolactone
(±)-β-Butyrolactone
(RS)-β-Butyrolactone
DL-β-Butyrolactone
(±)-β-Methylpropiolactone
rac-β-Butyrolactone
Identifiers:
SMILES:
CC1CC(=O)O1
InChI:
InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3
Key Properties
Boiling Point
56-58 °C @ Press: 9 Torr
CAS Common Chemistry
Density
1.04 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 | 86.09 g/mol | CAS Common Chemistry |
| 86.08999999999999 g/mol | RDKit | |
| 86.036779432 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.044 g/cm3 @ Temp: 15.630 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/%CE%92-Butyrolactone | CAS Common Chemistry |
| Boiling Point | 56-58 °C @ Press: 9 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GSCLMSFRWBPUSK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | β-Butyrolactone | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.3218 | RDKit |
| Molar Refractivity | 20.170999999999996 | RDKit |
