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Molecule
Coffee Furanone
CAS: 3188-00-9 · C5H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3188-00-9
- Molecular Formula
- C5H8O2
- Molecular Mass
- 100.12 g/mol
Identifiers
CAS Registry Number
3188-00-9
SMILES
CC1OCCC1=O
InChI Key
FCWYQRVIQDNGBI-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3
Names and Synonyms
- Coffee Furanone Common Name
- 3(2H)-Furanone, dihydro-2-methyl- Synonym
- Dihydro-2-methyl-3(2H)-furanone Synonym
- 2-Methyltetrahydrofuran-3-one Synonym
- 2-Methyl-3-ketotetrahydrofuran Synonym
- Dihydro-2-methyl-3-furanone Synonym
- 2-Methyl-3-oxotetrahydrofuran Synonym
- 2-Methyl-2H-furan-3-one Synonym
- 2-Methyloxolan-3-one Synonym
- 2-Methyldihydrofuran-3(2H)-one Synonym
- 2-Methyldihydrofuran-3-one Synonym
- 2-Methyltetrahydrofuran-3-ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.12 g/mol | CAS Common Chemistry |
| 100.11699999999999 g/mol | RDKit | |
| 100.117 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 |
| 0.3643 | RDKit | |
| Molar Refractivity | 25.03799999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 100.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 100.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O2.
