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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 Mass:
128.13 g/mol
Names and Synonyms:
Ketopantolactone
2,3-Furandione, dihydro-4,4-dimethyl-
Butyric acid, 4-hydroxy-3,3-dimethyl-2-oxo-, γ-lactone
Dihydro-4,4-dimethyl-2,3-furandione
2-Ketopantoyl lactone
Ketopantolactone
4,5-Dihydro-4,4-dimethyl-2,3-furandione
Tetrahydro-4,4-dimethyl-2,3-furandione
α-Ketopantolactone
3,3-Dimethyl-2-oxo-γ-butyrolactone
4,4-Dimethyltetrahydrofuran-2,3-dione
4,4-Dimethyl-2,3-furandione
2-Oxo-3,3-dimethyl-γ-butyrolactone
Dihydro-4,4′-dimethyl-2,3-furandione
4,4-Dimethyldihydrofuran-2,3-dione
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
Key Properties
Boiling Point
125-126 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
60 °C
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 | 128.13 g/mol | CAS Common Chemistry |
| 128.12699999999998 g/mol | RDKit | |
| 128.047344116 g/mol | RDKit | |
| Boiling Point | 125-126 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OCC(C1=O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HRTOQFBQOFIFEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60 °C | CAS Common Chemistry |
| Name | Ketopantolactone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 0.13850000000000007 | RDKit |
| Molar Refractivity | 29.746999999999986 | RDKit |
