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Molecule
1-(2-Furanyl)-1,3-Butanedione
CAS: 25790-35-6 · C8H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25790-35-6
- Molecular Formula
- C8H8O3
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
25790-35-6
SMILES
CC(=O)CC(=O)c1ccco1
InChI Key
GPYKJDYMMUIUFG-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3
Names and Synonyms
- 1-(2-Furanyl)-1,3-Butanedione Systematic Name
- 1,3-Butanedione, 1-(2-furanyl)- Synonym
- 1,3-Butanedione, 1-(2-furyl)- Synonym
- 1-(2-Furanyl)-1,3-butanedione Synonym
- 2-Furoylacetone Synonym
- 1-(2-Furyl)-1,3-butanedione Synonym
- 2-(1,3-Dioxobutyl)furan Synonym
- 1-(Furan-2-yl)-1,3-dioxobutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.14899999999997 g/mol | RDKit | |
| 152.149 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1OC=CC1)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GPYKJDYMMUIUFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-Furanyl)-1,3-butanedione | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.28 Ų | RDKit |
| LogP | 1.4414 | RDKit |
| Molar Refractivity | 38.336500000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 152.047344116 g/mol | RDKit |
| Boiling Point | 110-115 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 152.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O3.
