2-Amylfuran Details
: IUPAC Name
2-pentylfuran
:Chemical Class
:CAS Registry Number
3777-69-3
:Description
:Fragrance Type
butter
Physical and Chemical properties
| PUBCHEM ID | 19602 |
| Molecular Weight (mg/mol) | 138.207 |
| Molecular Formula | C9H14O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| IUPAC Name | 2-pentylfuran |
| Canonical SMILES | CCCCCc1ccco1 |
| PUBCHEM IUPAC INCHIKEY | YVBAUDVGOFCUSG-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -0.581 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 13.1 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 3.114 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Single-Carcinogen |
| Mouse Male FDA | Single-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 3.45073 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes |
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. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 3777-69-3 | |||||
| 2 | 3777-69-3 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 3777-69-3 | 2-Amylfuran |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Psyllium, isabgol or isabhghula | Niharika | Plantago ovata Niharika essential oil | |
| 2 | Psyllium, isabgol or isabhghula | Mayuri | Plantago ovata Mayuri essential oil | |
| 3 | Psyllium, isabgol or isabhghula | Nimisha | Plantago ovata Nimisha essential oil |
Compound Image
2D Structure
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