Back to Search
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 Weight:
138.16599999999997 g/mol
Names and Synonyms:
3-Acetyl-2,5-Dimethylfuran
Ethanone, 1-(2,5-dimethyl-3-furanyl)-
Ketone, 2,5-dimethyl-3-furyl methyl
1-(2,5-Dimethyl-3-furanyl)ethanone
3-Acetyl-2,5-dimethylfuran
2,5-Dimethyl-3-acetylfuran
1-(2,5-Dimethyl-3-furyl)-1-ethanone
NSC 504254
1-(2,5-Dimethylfuran-3-yl)ethanone
2,5-Dimethyl-3-furyl methyl ketone
1-(2,5-Dimethylfuran-3-yl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1cc(C)oc1C
InChI:
InChI=1S/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.17 g/mol | Legacy Database |
| cas-boiling-point | 95 °C @ Press: 23 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C=1C=C(OC1C)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KBSVBCHYXYXDAG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Acetyl-2,5-dimethylfuran None | Legacy Database |
| LogP | 2.09904 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.16599999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 30.21 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.1865 | RDKit |
