Benzyl 3-oxobutanoate Details
: IUPAC Name
Benzylacetoacetate
:Chemical Class
:CAS Registry Number
5396-89-4
:Description
:Fragrance Type
fruity
Physical and Chemical properties
PUBCHEM ID | 142266 |
Molecular Weight (mg/mol) | 192.217 |
Molecular Formula | C11H12O3 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 4 |
IUPAC Name | Benzylacetoacetate |
Canonical SMILES | CC(=O)CC(=O)OCc1ccccc1 |
PUBCHEM IUPAC INCHIKEY | WOFAGNLBCJWEOE-UHFFFAOYSA-N |
Solubility Level | 4 |
Vapour Pressure | -2.675 |
Absorption and Metabolism information
XLOGP3 AA | NA |
CACTVS TPSA | 37.29 |
BBB Level | 2 |
Absorption Level | 0 |
EXT PPB#Prediction | 1 |
AlogP98 | 1.515 |
EXT CYP2D6#Prediction | 0 |
Toxicological Information
Mouse Female FDA | Non-Carcinogen |
Mouse Male FDA | Multi-Carcinogen |
Rat Female FDA | Non-Carcinogen |
Rat Male FDA | Non-Carcinogen |
Ames Prediction | Non-Mutagen |
Developmental / Reproductive Toxicity | Non-Toxic |
Rat Oral LD50 | 1.80295 |
Ocular Irritancy | None |
Hepatotoxic#Prediction | 0 |
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 |
5396-89-4 |
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2 |
5396-89-4 |
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3 |
5396-89-4 |
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4 |
5396-89-4 |
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