2-Acetyl-3,5-dimethylfuran Details
: IUPAC Name
:Chemical Class
:CAS Registry Number
22940-86-9
:Description
:Fragrance Type
Sweet balsamic aroma
Physical and Chemical properties
PUBCHEM ID | 579675 |
Molecular Weight (mg/mol) | 138.168 |
Molecular Formula | C8H10O2 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 2 |
IUPAC Name | |
Canonical SMILES | CC(=O)c1oc(C)cc1C |
PUBCHEM IUPAC INCHIKEY | SQWQZVDNBPEROH-UHFFFAOYSA-N |
Solubility Level | 3 |
Vapour Pressure | -0.983 |
Absorption and Metabolism information
XLOGP3 AA | NA |
CACTVS TPSA | 29.96 |
BBB Level | 2 |
Absorption Level | 0 |
EXT PPB#Prediction | 0 |
AlogP98 | 1.596 |
EXT CYP2D6#Prediction | 0 |
Toxicological Information
Mouse Female FDA | Multi-Carcinogen |
Mouse Male FDA | Multi-Carcinogen |
Rat Female FDA | Multi-Carcinogen |
Rat Male FDA | Multi-Carcinogen |
Ames Prediction | Non-Mutagen |
Developmental / Reproductive Toxicity | Non-Toxic |
Rat Oral LD50 | 0.582088 |
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 |
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1 |
22940-86-9 |
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2 |
22940-86-9 |
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