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1-(5-Methyl-2-Furanyl)-1-Propanone
CAS: 10599-69-6 | C8H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10599-69-6
Molecular Formula:
C8H10O2
Molecular Weight:
138.16599999999997 g/mol
Names and Synonyms:
1-(5-Methyl-2-Furanyl)-1-Propanone
1-Propanone, 1-(5-methyl-2-furanyl)-
1-Propanone, 1-(5-methyl-2-furyl)-
1-(5-Methyl-2-furanyl)-1-propanone
5-Methyl-2-propionylfuran
2-Methyl-5-propionylfuran
1-(5-Methyl-2-furyl)propan-1-one
5-Methyl-2-propanoylfuran
Identifiers:
SMILES:
CCC(=O)c1ccc(C)o1
InChI:
InChI=1S/C8H10O2/c1-3-7(9)8-5-4-6(2)10-8/h4-5H,3H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.16599999999997 g/mol | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.17 g/mol | Legacy Database |
| density | 1.06 g/cm³ | Legacy Database |
| cas-boiling-point | 94-96 °C @ Press: 14 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C=1OC(=CC1)C)CC None | Legacy Database |
| cas-density | 1.0580 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H10O2/c1-3-7(9)8-5-4-6(2)10-8/h4-5H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BXLPZYAVKVFXEO-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-(5-Methyl-2-furanyl)-1-propanone None | Legacy Database |
| LogP | 2.18072 | 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 | 2 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 | 38.06650000000001 | RDKit |
