Back to Search
2-Methyl-3-(2-Furyl)Acrolein
CAS: 874-66-8 | C8H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
874-66-8
Molecular Formula:
C8H8O2
Molecular Weight:
136.14999999999998 g/mol
Names and Synonyms:
2-Methyl-3-(2-Furyl)Acrolein
2-Methyl-3-(2-furyl)-propenal
3-(Furan-2-yl)-2-methylacrylaldehyde
2-Methyl-3-(2-furyl)acrolein
3-(2-Furyl)-2-methylprop-2-enal
3-(2-(Furanyl)-2-methyl-2-propenal
2-Methyl-3-(2-furyl)-2-propenal
α-Methyl-β-(2-furyl)acrolein
2-Methyl-3-(α-furyl)propenal-2
3-(2-Furanyl)-2-methyl-2-propenal
2-Furanacrolein, α-methyl-
2-Propenal, 3-(2-furanyl)-2-methyl-
Identifiers:
SMILES:
CC(C=O)=Cc1ccco1
InChI:
InChI=1S/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/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 |
| density | 1.10 g/cm³ | Legacy Database |
| cas-boiling-point | 141-142 °C @ Press: 55 Torr None | Legacy Database |
| cas-canonical-smile | O=CC(=CC=1OC=CC1)C None | Legacy Database |
| cas-density | 1.0952 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZNBXZUKDRRRQJK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Methyl-3-(2-furyl)acrolein 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 |
