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Molecule
2-Methyl-3-(2-Furyl)Acrolein
CAS: 874-66-8 · C8H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 874-66-8
- Molecular Formula
- C8H8O2
- Molecular Mass
- 136.15 g/mol
Identifiers
CAS Registry Number
874-66-8
SMILES
CC(C=O)=Cc1ccco1
InChI Key
ZNBXZUKDRRRQJK-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3
Names and Synonyms
- 2-Methyl-3-(2-Furyl)Acrolein Systematic Name
- 2-Propenal, 3-(2-furanyl)-2-methyl- Synonym
- 2-Furanacrolein, α-methyl- Synonym
- 3-(2-Furanyl)-2-methyl-2-propenal Synonym
- 2-Methyl-3-(α-furyl)propenal-2 Synonym
- α-Methyl-β-(2-furyl)acrolein Synonym
- 2-Methyl-3-(2-furyl)-2-propenal Synonym
- 3-(2-(Furanyl)-2-methyl-2-propenal Synonym
- 3-(2-Furyl)-2-methylprop-2-enal Synonym
- 2-Methyl-3-(2-furyl)acrolein Synonym
- 3-(Furan-2-yl)-2-methylacrylaldehyde Synonym
- 2-Methyl-3-(2-furyl)-propenal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| 136.14999999999998 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.0952 g/cm3 @ 20 °C | 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 136.052429496 g/mol | RDKit |
| Boiling Point | 141-142 °C @ 55 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 136.15 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O2.
