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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 Mass:
136.15 g/mol
Names and Synonyms:
2-Methyl-3-(2-Furyl)Acrolein
2-Propenal, 3-(2-furanyl)-2-methyl-
2-Furanacrolein, α-methyl-
3-(2-Furanyl)-2-methyl-2-propenal
2-Methyl-3-(α-furyl)propenal-2
α-Methyl-β-(2-furyl)acrolein
2-Methyl-3-(2-furyl)-2-propenal
3-(2-(Furanyl)-2-methyl-2-propenal
3-(2-Furyl)-2-methylprop-2-enal
2-Methyl-3-(2-furyl)acrolein
3-(Furan-2-yl)-2-methylacrylaldehyde
2-Methyl-3-(2-furyl)-propenal
Identifiers:
SMILES:
CC(C=O)=Cc1ccco1
InChI:
InChI=1S/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3
Key Properties
Boiling Point
141-142 °C @ Press: 55 Torr
CAS Common Chemistry
Density
1.10 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| 136.14999999999998 g/mol | RDKit | |
| 136.052429496 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.0952 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 141-142 °C @ Press: 55 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC(=CC=1OC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZNBXZUKDRRRQJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-3-(2-furyl)acrolein | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.8818 | RDKit |
| Molar Refractivity | 38.423000000000016 | RDKit |
