5-Methyl-furfural Details
:
IUPAC Name
5-methylfuran-2-carbaldehyde
:Chemical Class
Aldehyde
:CAS Registry Number
620-02-0
:Description
:Fragrance Type
caramellic
Physical and Chemical properties
| PUBCHEM ID | 12097 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 110.111 |
| Molecular Formula | C6H6O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| IUPAC Name | 5-methylfuran-2-carbaldehyde |
| Canonical SMILES | Cc1ccc(C=O)o1 |
| PUBCHEM IUPAC INCHIKEY | OUDFNZMQXZILJD-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | -0.712 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 30.2 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 1.13 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Single-Carcinogen |
| Mouse Male FDA | Single-Carcinogen |
| Rat Female FDA | Multi-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 1.55566 g/kg_body_weight |
| Ocular Irritancy | Moderate |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes | IGHE, CD207, DEFB4A, HPRT1, CD83, AHR, CLEC7A, TLR2, JUN, SLC25A17, CXCL8 |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 620-02-0 | 5-Methyl-furfural |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Mulethi | Mishri | Glucyrrhiza glabra mulethi |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)