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Molecule
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 Mass
- 122.12 g/mol
Identifiers
CAS Registry Number
623-30-3
SMILES
O=CC=Cc1ccco1
InChI Key
VZIRCHXYMBFNFD-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O2/c8-5-1-3-7-4-2-6-9-7/h1-6H
Names and Synonyms
- 2-Furanacrolein Synonym
- 2-Propenal, 3-(2-furanyl)- Synonym
- 2-Furanacrolein Synonym
- 3-(2-Furanyl)-2-propenal Synonym
- β-2-Furylacrolein Synonym
- 3-(2-Furyl)acrolein Synonym
- 3-(α-Furyl)propenal Synonym
- 1-(2-Furanyl)-1-propen-3-al Synonym
- 3-(2-Furyl)-2-propenal Synonym
- 2-(2-Formylvinyl)furan Synonym
- NSC 2061 Synonym
- NSC 26338 Synonym
- 3-(2-Furan)-acrolein Synonym
- 3-(2-Furanyl)acrolein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.12 g/mol | CAS Common Chemistry |
| 122.12299999999998 g/mol | RDKit | |
| 122.123 g/mol | RDKit | |
| Boiling Point | 135 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=CC=1OC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O2/c8-5-1-3-7-4-2-6-9-7/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=VZIRCHXYMBFNFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54 °C | CAS Common Chemistry |
| Name | 2-Furanacrolein | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 1.4917 | RDKit |
| Molar Refractivity | 33.806000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 122.036779432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 122.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6O2.
