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3-Acetyl-2,5-Dimethylfuran
CAS: 10599-70-9 | C8H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10599-70-9
- Molecular Formula
- C8H10O2
- Molecular Mass
- 138.17 g/mol
Identifiers
CAS Registry Number
10599-70-9
SMILES
CC(=O)c1cc(C)oc1C
InChI Key
KBSVBCHYXYXDAG-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
Names and Synonyms
- 3-Acetyl-2,5-Dimethylfuran Synonym
- Ethanone, 1-(2,5-dimethyl-3-furanyl)- Synonym
- Ketone, 2,5-dimethyl-3-furyl methyl Synonym
- 1-(2,5-Dimethyl-3-furanyl)ethanone Synonym
- 3-Acetyl-2,5-dimethylfuran Synonym
- 2,5-Dimethyl-3-acetylfuran Synonym
- 1-(2,5-Dimethyl-3-furyl)-1-ethanone Synonym
- NSC 504254 Synonym
- 1-(2,5-Dimethylfuran-3-yl)ethanone Synonym
- 2,5-Dimethyl-3-furyl methyl ketone Synonym
- 1-(2,5-Dimethylfuran-3-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.17 g/mol | CAS Common Chemistry |
| 138.16599999999997 g/mol | RDKit | |
| 138.166 g/mol | RDKit | |
| 139.174 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1C=C(OC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KBSVBCHYXYXDAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Acetyl-2,5-dimethylfuran | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 2.09904 | RDKit |
| 2.099 | RDKit | |
| Molar Refractivity | 38.1865 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 138.06807956 g/mol | RDKit |
| Boiling Point | 95 °C @ 23 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
Related
Related molecules
Other compounds with formula C8H10O2.
