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Molecule
(±)-Mevalonolactone
CAS: 674-26-0 · C6H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 674-26-0
- Molecular Formula
- C6H10O3
- Molecular Mass
- 130.14 g/mol
Identifiers
CAS Registry Number
674-26-0
SMILES
CC1(O)CCOC(=O)C1
InChI Key
JYVXNLLUYHCIIH-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3
Names and Synonyms
- (±)-Mevalonolactone Synonym
- 2H-Pyran-2-one, tetrahydro-4-hydroxy-4-methyl- Synonym
- 2H-Pyran-2-one, tetrahydro-4-hydroxy-4-methyl-, (±)- Synonym
- Tetrahydro-4-hydroxy-4-methyl-2H-pyran-2-one Synonym
- DL-Mevalonic acid lactone Synonym
- DL-Mevalonolactone Synonym
- (±)-Mevalolactone Synonym
- (RS)-Mevalonolactone Synonym
- (±)-Mevalonolactone Synonym
- DL-Mevalonic acid δ-lactone Synonym
- β-Hydroxy-β-methyl-δ-valerolactone Synonym
- Mevalolactone Synonym
- Mevalonic acid lactone Synonym
- Mevalonic acid δ-lactone Synonym
- Mevalonic lactone Synonym
- Mevalonolactone Synonym
- MVSL Synonym
- NSC 90804 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=C1OCCC(O)(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JYVXNLLUYHCIIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27-28 °C | CAS Common Chemistry |
| Name | (±)-Mevalonolactone | 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 | 0.07440000000000002 | RDKit |
| 0.0744 | RDKit | |
| Molar Refractivity | 30.816799999999986 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 | 148-151 °C @ 5 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.
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.
