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Coffee Furanone
CAS: 3188-00-9 | C5H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3188-00-9
Molecular Formula:
C5H8O2
Molecular Weight:
100.11699999999999 g/mol
Names and Synonyms:
Coffee Furanone
2-Methyltetrahydrofuran-3-ketone
2-Methyldihydrofuran-3-one
2-Methyldihydrofuran-3(2H)-one
2-Methyloxolan-3-one
2-Methyl-2H-furan-3-one
2-Methyl-3-oxotetrahydrofuran
Dihydro-2-methyl-3-furanone
2-Methyl-3-ketotetrahydrofuran
2-Methyltetrahydrofuran-3-one
Dihydro-2-methyl-3(2H)-furanone
3(2H)-Furanone, dihydro-2-methyl-
Identifiers:
SMILES:
CC1OCCC1=O
InChI:
InChI=1S/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3
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 | 100.12 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Coffee_furanone None | Legacy Database |
| cas-boiling-point | 139 °C None | Legacy Database |
| cas-canonical-smile | O=C1CCOC1C None | Legacy Database |
| cas-inchi | InChI=1S/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FCWYQRVIQDNGBI-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Dihydro-2-methyl-3(2H)-furanone None | Legacy Database |
| wikipedia-name | Coffee furanone None | Legacy Database |
| LogP | 0.36430000000000007 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 100.11699999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.03799999999999 | RDKit |
