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(+)-Pantolactone
CAS: 5405-40-3 | C6H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5405-40-3
Molecular Formula:
C6H10O3
Molecular Weight:
130.143 g/mol
Names and Synonyms:
(+)-Pantolactone
(3S)-3-Hydroxy-4,4-dimethyloxolan-2-one
(S)-(+)-Pantolactone
(+)-2-Hydroxy-3,3-dimethyl-γ-butyrolactone
(+)-Pantolactone
(+)-Pantoyl lactone
(S)-Pantolactone
L-(+)-Pantolactone
L-(+)-Pantoyl lactone
L-Pantolactone
L-Pantoyl lactone
L-(+)-α-Hydroxy-β,β-dimethyl-γ-butyrolactone
(3S)-Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone
2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, (S)-
2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, L-(+)-
2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, (3S)-
Identifiers:
SMILES:
CC1(C)COC(=O)[C@H]1O
InChI:
InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m1/s1
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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.06969999999999993 | RDKit |
| molecular_mass | 130.14 g/mol | 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/t4-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=SERHXTVXHNVDKA-SCSAIBSYSA-N None | Legacy Database |
| cas-melting-point | 86.6-90 °C None | Legacy Database |
| cas-name | (+)-Pantolactone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.746799999999986 | RDKit |
