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Molecule
(±)-Pantolactone
CAS: 79-50-5 · C6H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79-50-5
- Molecular Formula
- C6H10O3
- Molecular Mass
- 130.14 g/mol
Identifiers
CAS Registry Number
79-50-5
SMILES
CC1(C)COC(=O)C1O
InChI Key
SERHXTVXHNVDKA-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3
Names and Synonyms
- (±)-Pantolactone Common Name
- 2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl- Synonym
- 2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, (±)- Synonym
- Butyric acid, α,γ-dihydroxy-β,β-dimethyl-, γ-lactone Synonym
- Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone Synonym
- DL-Pantolactone Synonym
- (±)-Pantolactone Synonym
- DL-Pantoic acid γ-lactone Synonym
- dl-Pantoyl lactone Synonym
- DL-Pantoyl lactone Synonym
- (RS)-Pantolactone Synonym
- (±)-Pantoyl lactone Synonym
- (±)-2-Hydroxy-3,3-dimethyl-γ-butyrolactone Synonym
- α-Oxy-β,β-dimethyl-γ-butyrolactone Synonym
- 2,4-Dihydroxy-3,3-dimethylbutanoic acid γ-lactone Synonym
- 2,4-Dihydroxy-3,3-dimethylbutyric acid γ-lactone Synonym
- 2-Hydroxy-3,3-dimethylbutan-4-olide Synonym
- 2-Hydroxy-3,3-dimethyl-γ-butyrolactone Synonym
- 3-Hydroxy-4,4-dimethyl-2-oxotetrahydrofuran Synonym
- 3-Hydroxy-4,4-dimethyl-2-tetrahydrofuranone Synonym
- 3-Hydroxydihydro-4,4-dimethyl-2(3H)-furanone Synonym
- NSC 135788 Synonym
- NSC 5926 Synonym
- α-Hydroxy-β,β-dimethyl-γ-butyrolactone Synonym
- 3-Hydroxy-4,4-dimethyldihydrofuran-2(3H)-one Synonym
- 3-Hydroxy-4,4-dimethyl-dihydro-furan-2-one Synonym
- 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 | CAS Common Chemistry |
| InChI Key | InChIKey=SERHXTVXHNVDKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91-92 °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 |
| Boiling Point | 120 °C @ 11 Torr | CAS Common Chemistry |
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.
