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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 Mass:
100.12 g/mol
Names and Synonyms:
Coffee Furanone
3(2H)-Furanone, dihydro-2-methyl-
Dihydro-2-methyl-3(2H)-furanone
2-Methyltetrahydrofuran-3-one
2-Methyl-3-ketotetrahydrofuran
Dihydro-2-methyl-3-furanone
2-Methyl-3-oxotetrahydrofuran
2-Methyl-2H-furan-3-one
2-Methyloxolan-3-one
2-Methyldihydrofuran-3(2H)-one
2-Methyldihydrofuran-3-one
2-Methyltetrahydrofuran-3-ketone
Identifiers:
SMILES:
CC1OCCC1=O
InChI:
InChI=1S/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3
Key Properties
Boiling Point
139 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.12 g/mol | CAS Common Chemistry |
| 100.11699999999999 g/mol | RDKit | |
| 100.052429496 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Coffee_furanone | CAS Common Chemistry |
| Boiling Point | 139 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1CCOC1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FCWYQRVIQDNGBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dihydro-2-methyl-3(2H)-furanone | CAS Common Chemistry |
| Coffee furanone | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.36430000000000007 | RDKit |
| Molar Refractivity | 25.03799999999999 | RDKit |
