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1-(2-Furanyl)-1,3-Butanedione
CAS: 25790-35-6 | C8H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25790-35-6
Molecular Formula:
C8H8O3
Molecular Weight:
152.14899999999997 g/mol
Names and Synonyms:
1-(2-Furanyl)-1,3-Butanedione
1-(Furan-2-yl)-1,3-dioxobutane
2-(1,3-Dioxobutyl)furan
1-(2-Furyl)-1,3-butanedione
2-Furoylacetone
1-(2-Furanyl)-1,3-butanedione
1,3-Butanedione, 1-(2-furyl)-
1,3-Butanedione, 1-(2-furanyl)-
Identifiers:
SMILES:
CC(=O)CC(=O)c1ccco1
InChI:
InChI=1S/C8H8O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.15 g/mol | Legacy Database |
| cas-boiling-point | 110-115 °C @ Press: 15 Torr | Legacy Database | |
| cas-canonical-smile | O=C(C=1OC=CC1)CC(=O)C | Legacy Database | |
| cas-inchi | InChI=1S/C8H8O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=GPYKJDYMMUIUFG-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 1-(2-Furanyl)-1,3-butanedione | Legacy Database | |
| LogP | 1.4414 | RDKit | |
| Molecular | Molecular Weight | 152.14899999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.047344116 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 47.28 Ų | RDKit |
| Molar | Molar Refractivity | 38.336500000000015 | RDKit |
