Back to Search
(±)-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 Mass:
130.14 g/mol
Names and Synonyms:
(±)-Pantolactone
2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-
2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, (±)-
Butyric acid, α,γ-dihydroxy-β,β-dimethyl-, γ-lactone
Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone
DL-Pantolactone
(±)-Pantolactone
DL-Pantoic acid γ-lactone
dl-Pantoyl lactone
DL-Pantoyl lactone
(RS)-Pantolactone
(±)-Pantoyl lactone
(±)-2-Hydroxy-3,3-dimethyl-γ-butyrolactone
α-Oxy-β,β-dimethyl-γ-butyrolactone
2,4-Dihydroxy-3,3-dimethylbutanoic acid γ-lactone
2,4-Dihydroxy-3,3-dimethylbutyric acid γ-lactone
2-Hydroxy-3,3-dimethylbutan-4-olide
2-Hydroxy-3,3-dimethyl-γ-butyrolactone
3-Hydroxy-4,4-dimethyl-2-oxotetrahydrofuran
3-Hydroxy-4,4-dimethyl-2-tetrahydrofuranone
3-Hydroxydihydro-4,4-dimethyl-2(3H)-furanone
NSC 135788
NSC 5926
α-Hydroxy-β,β-dimethyl-γ-butyrolactone
3-Hydroxy-4,4-dimethyldihydrofuran-2(3H)-one
3-Hydroxy-4,4-dimethyl-dihydro-furan-2-one
3-Hydroxy-4,4-dimethyloxolan-2-one
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
Key Properties
Boiling Point
120 °C @ Press: 11 Torr
CAS Common Chemistry
Melting Point
91-92 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.14 g/mol | CAS Common Chemistry |
| 130.143 g/mol | RDKit | |
| 130.06299418 g/mol | RDKit | |
| Boiling Point | 120 °C @ Press: 11 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 30.746799999999986 | RDKit |
