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(±)-Pantolactone
CAS: 79-50-5 | C6H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79-50-5
Molecular Formula:
C6H10O3
Molecular Weight:
130.143 g/mol
Names and Synonyms:
(±)-Pantolactone
3-Hydroxy-4,4-dimethyloxolan-2-one
3-Hydroxy-4,4-dimethyl-dihydro-furan-2-one
3-Hydroxy-4,4-dimethyldihydrofuran-2(3H)-one
α-Hydroxy-β,β-dimethyl-γ-butyrolactone
NSC 5926
NSC 135788
3-Hydroxydihydro-4,4-dimethyl-2(3H)-furanone
3-Hydroxy-4,4-dimethyl-2-tetrahydrofuranone
3-Hydroxy-4,4-dimethyl-2-oxotetrahydrofuran
2-Hydroxy-3,3-dimethyl-γ-butyrolactone
2-Hydroxy-3,3-dimethylbutan-4-olide
2,4-Dihydroxy-3,3-dimethylbutyric acid γ-lactone
2,4-Dihydroxy-3,3-dimethylbutanoic acid γ-lactone
α-Oxy-β,β-dimethyl-γ-butyrolactone
(±)-2-Hydroxy-3,3-dimethyl-γ-butyrolactone
(±)-Pantoyl lactone
(RS)-Pantolactone
DL-Pantoyl lactone
dl-Pantoyl lactone
DL-Pantoic acid γ-lactone
(±)-Pantolactone
DL-Pantolactone
Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone
Butyric acid, α,γ-dihydroxy-β,β-dimethyl-, γ-lactone
2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, (±)-
2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-
Identifiers:
SMILES:
CC1(C)COC(=O)C1O
InChI:
InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3
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 | 130.14 g/mol | Legacy Database |
| cas-boiling-point | 120 °C @ Press: 11 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OCC(C)(C)C1O None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SERHXTVXHNVDKA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 91-92 °C None | Legacy Database |
| cas-name | (±)-Pantolactone None | Legacy Database |
| LogP | -0.06969999999999993 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.143 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.06299418 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 | 1 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 | 46.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.746799999999986 | RDKit |
