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Ketopantolactone
CAS: 13031-04-4 | C6H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13031-04-4
Molecular Formula:
C6H8O3
Molecular Weight:
128.12699999999998 g/mol
Names and Synonyms:
Ketopantolactone
4,4-Dimethyldihydrofuran-2,3-dione
Dihydro-4,4′-dimethyl-2,3-furandione
2-Oxo-3,3-dimethyl-γ-butyrolactone
4,4-Dimethyl-2,3-furandione
4,4-Dimethyltetrahydrofuran-2,3-dione
3,3-Dimethyl-2-oxo-γ-butyrolactone
α-Ketopantolactone
Tetrahydro-4,4-dimethyl-2,3-furandione
4,5-Dihydro-4,4-dimethyl-2,3-furandione
Ketopantolactone
2-Ketopantoyl lactone
Dihydro-4,4-dimethyl-2,3-furandione
Butyric acid, 4-hydroxy-3,3-dimethyl-2-oxo-, γ-lactone
2,3-Furandione, dihydro-4,4-dimethyl-
Identifiers:
SMILES:
CC1(C)COC(=O)C1=O
InChI:
InChI=1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3
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 | 128.13 g/mol | Legacy Database |
| cas-boiling-point | 125-126 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OCC(C1=O)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HRTOQFBQOFIFEE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 60 °C None | Legacy Database |
| cas-name | Ketopantolactone None | Legacy Database |
| LogP | 0.13850000000000007 | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.746999999999986 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.12699999999998 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 | 0 count | RDKit |
