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Furfurylideneacetone
CAS: 623-15-4 | C8H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
623-15-4
Molecular Formula:
C8H8O2
Molecular Weight:
136.14999999999998 g/mol
Names and Synonyms:
Furfurylideneacetone
3-Buten-2-one, 4-(2-furanyl)-
3-Buten-2-one, 4-(2-furyl)-
4-(2-Furanyl)-3-buten-2-one
Furfurylideneacetone
Monofurfurylideneacetone
4-(2-Furyl)-3-buten-2-one
2-Furfurylideneacetone
4-(2-Furyl)-3-butene-2-one
Furfuralacetone
1-(2-Furyl)but-1-en-3-one
Furfurylidenacetone
2-(3-Oxo-1-butenyl)furan
NSC 2065
NSC 6104
NSC 643044
2-(3-Oxobut-1-en-1-yl)furan
4-(2-Furyl)buten-2-one
Identifiers:
SMILES:
CC(=O)C=Cc1ccco1
InChI:
InChI=1S/C8H8O2/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 136.15 g/mol | Legacy Database |
| cas-boiling-point | 113 °C None | Legacy Database |
| cas-canonical-smile | O=C(C=CC=1OC=CC1)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H8O2/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GBKGJMYPQZODMI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 39.5 °C None | Legacy Database |
| cas-name | Furfurylideneacetone None | Legacy Database |
| LogP | 1.8818 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.14999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 30.21 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.423000000000016 | RDKit |
