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Molecule
D-Pantolactone
CAS: 599-04-2 · C6H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 599-04-2
- Molecular Formula
- C6H10O3
- Molecular Mass
- 130.14 g/mol
Identifiers
CAS Registry Number
599-04-2
SMILES
CC1(C)COC(=O)[C@@H]1O
InChI Key
SERHXTVXHNVDKA-BYPYZUCNSA-N
InChI
InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1
Names and Synonyms
- D-Pantolactone Synonym
- 2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, (3R)- Synonym
- 2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, D-(-)- Synonym
- 2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, (R)- Synonym
- (3R)-Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone Synonym
- D-(-)-Pantolactone Synonym
- (-)-Pantolactone Synonym
- (R)-α-Hydroxy-β,β-dimethyl-γ-butyrolactone Synonym
- Pantothenic lactone Synonym
- Pantoyl lactone Synonym
- D-(-)-α-Hydroxy-β,β-dimethyl-γ-butyrolactone Synonym
- Pantolactone Synonym
- (R)-(-)-Pantolactone Synonym
- D-(-)-Pantoyl lactone Synonym
- D-Pantolactone Synonym
- (R)-Pantolactone Synonym
- (-)-Pantoyl lactone Synonym
- D-Pantoyl lactone Synonym
- (-)-(R)-Pantolactone Synonym
- (-)-2-Hydroxy-3,3-dimethyl-γ-butyrolactone Synonym
- (R)-3-Hydroxy-4,4-dimethyldihydrofuran-2(3H)-one Synonym
- (3R)-Tetrahydro-3-hydroxy-4,4-dimethylfuran-2-one Synonym
- l-Pantoyl lactone Synonym
- (3R)-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-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SERHXTVXHNVDKA-BYPYZUCNSA-N | CAS Common Chemistry |
| Melting Point | 92 °C | CAS Common Chemistry |
| Name | D-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.
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MW = 130.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O3.
