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Molecule
Furoin
CAS: 552-86-3 · C10H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 552-86-3
- Molecular Formula
- C10H8O4
- Molecular Mass
- 192.17 g/mol
Identifiers
CAS Registry Number
552-86-3
SMILES
O=C(c1ccco1)C(O)c1ccco1
InChI Key
MIJRFWVFNKQQDK-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6,9,11H
Names and Synonyms
- Furoin Common Name
- Ethanone, 1,2-di-2-furanyl-2-hydroxy- Synonym
- Furoin Synonym
- 1,2-Di-2-furanyl-2-hydroxyethanone Synonym
- α-Furoin Synonym
- 1,2-Bis(2-furyl)-2-hydroxyethanone Synonym
- 2-Furyl(hydroxy)methyl 2-furyl ketone Synonym
- NSC 18522 Synonym
- NSC 6105 Synonym
- (±)-Furoin Synonym
- 2-Hydroxy-1,2-di-2-furanyl-ethanone Synonym
- 1,2-Di(2-furyl)-2-hydroxyethanone Synonym
- 1,2-Bis(furan-2-yl)-2-hydroxyethanone Synonym
- 1,2-Bis(furan-2-yl)-2-hydroxyethan-1-one Synonym
- 1,2-Di(2-furyl)-2-hydroxyethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.17 g/mol | CAS Common Chemistry |
| 254.016 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Furoin | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1OC=CC1)C(O)C=2OC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O4/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6,9,11H | CAS Common Chemistry |
| InChI Key | InChIKey=MIJRFWVFNKQQDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39-138 °C | CAS Common Chemistry |
| Name | Furoin | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.58 Ų | RDKit |
| LogP | 1.7889 | RDKit |
| Molar Refractivity | 46.70630000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 192.042258736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
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 = 192.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O4.
