Back to Search
Molecule
5-Hydroxy-4-Methyl-2(5H)-Furanone
CAS: 40834-42-2 · C5H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 40834-42-2
- Molecular Formula
- C5H6O3
- Molecular Mass
- 114.10 g/mol
Identifiers
CAS Registry Number
40834-42-2
SMILES
CC1=CC(=O)OC1O
InChI Key
XRNPHZPFAWLRNJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h2,5,7H,1H3
Names and Synonyms
- 5-Hydroxy-4-Methyl-2(5H)-Furanone Systematic Name
- 2(5H)-Furanone, 5-hydroxy-4-methyl- Synonym
- 5-Hydroxy-4-methyl-2(5H)-furanone Synonym
- 4-Hydroxy-3-methylbut-2-en-4-olide Synonym
- 4-Methyl-5-hydroxy-2(5H)-furanone Synonym
- 5-Hydroxy-4-methyl-5H-furan-2-one Synonym
- γ-Hydroxy-β-methylbutenolide Synonym
- 2-Hydroxy-3-methyl-2H-furan-5-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.10 g/mol | CAS Common Chemistry |
| 114.09999999999998 g/mol | RDKit | |
| 114.1 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(O)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h2,5,7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XRNPHZPFAWLRNJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Hydroxy-4-methyl-2(5H)-furanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | -0.1921 | RDKit |
| Molar Refractivity | 25.855799999999988 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 114.031694052 g/mol | RDKit |
| Boiling Point | 113 °C @ 0.05 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
Convert
Quick conversion
MW = 114.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6O3.
