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Molecule
4-Acetoxy-2,5-Dimethyl-3(2H)Furanone
CAS: 4166-20-5 · C8H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4166-20-5
- Molecular Formula
- C8H10O4
- Molecular Mass
- 170.16 g/mol
Identifiers
CAS Registry Number
4166-20-5
SMILES
CC(=O)OC1=C(C)OC(C)C1=O
InChI Key
VPKIUOQJQJVLRW-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O4/c1-4-7(10)8(5(2)11-4)12-6(3)9/h4H,1-3H3
Names and Synonyms
- 4-Acetoxy-2,5-Dimethyl-3(2H)Furanone Systematic Name
- 3(2H)-Furanone, 4-(acetyloxy)-2,5-dimethyl- Synonym
- 3(2H)-Furanone, 4-hydroxy-2,5-dimethyl-, acetate Synonym
- 4-(Acetyloxy)-2,5-dimethyl-3(2H)-furanone Synonym
- 4-acetoxy-2,5-dimethyl-3(2H)furanone Synonym
- (2,5-Dimethyl-4-oxofuran-3-yl) acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.16 g/mol | CAS Common Chemistry |
| 170.164 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C(=O)C(OC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O4/c1-4-7(10)8(5(2)11-4)12-6(3)9/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VPKIUOQJQJVLRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-acetoxy-2,5-dimethyl-3(2H)furanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 0.7687999999999999 | RDKit |
| 0.7688 | RDKit | |
| Molar Refractivity | 40.02000000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 170.0579088 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.
External Resources
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MW = 170.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O4.
