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2-Furanacrolein
CAS: 623-30-3 | C7H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
623-30-3
Molecular Formula:
C7H6O2
Molecular Weight:
122.12299999999998 g/mol
Names and Synonyms:
2-Furanacrolein
2-Propenal, 3-(2-furanyl)-
2-Furanacrolein
3-(2-Furanyl)-2-propenal
β-2-Furylacrolein
3-(2-Furyl)acrolein
3-(α-Furyl)propenal
1-(2-Furanyl)-1-propen-3-al
3-(2-Furyl)-2-propenal
2-(2-Formylvinyl)furan
NSC 2061
NSC 26338
3-(2-Furan)-acrolein
3-(2-Furanyl)acrolein
Identifiers:
SMILES:
O=CC=Cc1ccco1
InChI:
InChI=1S/C7H6O2/c8-5-1-3-7-4-2-6-9-7/h1-6H
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 | 122.12 g/mol | Legacy Database |
| cas-boiling-point | 135 °C None | Legacy Database |
| cas-canonical-smile | O=CC=CC=1OC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H6O2/c8-5-1-3-7-4-2-6-9-7/h1-6H None | Legacy Database |
| cas-inchi-key | InChIKey=VZIRCHXYMBFNFD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 54 °C None | Legacy Database |
| cas-name | 2-Furanacrolein None | Legacy Database |
| LogP | 1.4917 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.12299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.036779432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 | 33.806000000000004 | RDKit |
