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Molecule
(+)-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 Mass
- 130.14 g/mol
Identifiers
CAS Registry Number
5405-40-3
SMILES
CC1(C)COC(=O)[C@H]1O
InChI Key
SERHXTVXHNVDKA-SCSAIBSYSA-N
InChI
InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m1/s1
Names and Synonyms
- (+)-Pantolactone Common Name
- 2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, (3S)- Synonym
- 2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, L-(+)- Synonym
- 2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, (S)- Synonym
- (3S)-Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone Synonym
- L-(+)-α-Hydroxy-β,β-dimethyl-γ-butyrolactone Synonym
- L-Pantoyl lactone Synonym
- L-Pantolactone Synonym
- L-(+)-Pantoyl lactone Synonym
- L-(+)-Pantolactone Synonym
- (S)-Pantolactone Synonym
- (+)-Pantoyl lactone Synonym
- (+)-Pantolactone Synonym
- (+)-2-Hydroxy-3,3-dimethyl-γ-butyrolactone Synonym
- (S)-(+)-Pantolactone Synonym
- (3S)-3-Hydroxy-4,4-dimethyloxolan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.14 g/mol | CAS Common Chemistry |
| 130.143 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC(C)(C)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SERHXTVXHNVDKA-SCSAIBSYSA-N | CAS Common Chemistry |
| Melting Point | 86.6-90 °C | CAS Common Chemistry |
| Name | (+)-Pantolactone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | -0.06969999999999993 | RDKit |
| -0.0697 | RDKit | |
| Molar Refractivity | 30.746799999999986 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 130.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 130.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O3.
