2-Acetyl-5-methylfuran Details
: IUPAC Name
:Chemical Class
:CAS Registry Number
1193-79-9
:Description
:Fragrance Type
nutty aroma??
Physical and Chemical properties
PUBCHEM ID | 14514 |
Molecular Weight (mg/mol) | 124.141 |
Molecular Formula | C7H8O2 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 1 |
IUPAC Name | |
Canonical SMILES | CC(=O)c1ccc(C)o1 |
PUBCHEM IUPAC INCHIKEY | KEFJLCGVTHRGAH-UHFFFAOYSA-N |
Solubility Level | 4 |
Vapour Pressure | -0.686 |
Absorption and Metabolism information
XLOGP3 AA | NA |
CACTVS TPSA | 37.29 |
BBB Level | 2 |
Absorption Level | 0 |
EXT PPB#Prediction | 0 |
AlogP98 | 1.11 |
EXT CYP2D6#Prediction | 0 |
Toxicological Information
Mouse Female FDA | Multi-Carcinogen |
Mouse Male FDA | Single-Carcinogen |
Rat Female FDA | Multi-Carcinogen |
Rat Male FDA | Multi-Carcinogen |
Ames Prediction | Non-Mutagen |
Developmental / Reproductive Toxicity | Non-Toxic |
Rat Oral LD50 | 0.725321 |
Ocular Irritancy | Moderate |
Hepatotoxic#Prediction | 1 |
Effected Human Genes | NA |
Ecological Information
Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
Physical hazards | not classified |
Health hazards | Mild |
Environmental hazards | not classified |
About Table Headings
Compound Biological Activity
Serial No. | Cas No | Gene Symbol | Organism | Interaction |
Interaction Actions | PubMed Id |
---|
1 |
1193-79-9 |
NA |
NA |
NA |
NA |
NA |