Benzylcarbinyl isobutyrate Details
: IUPAC Name
Phenethylisobutyrate
:Chemical Class
:CAS Registry Number
103-48-0
:Description
:Fragrance Type
fruity, rose
Physical and Chemical properties
PUBCHEM ID | 7655 |
Molecular Weight (mg/mol) | 192.26 |
Molecular Formula | C12H16O2 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 6 |
IUPAC Name | Phenethylisobutyrate |
Canonical SMILES | CC(C)C(=O)OCCc1ccccc1 |
PUBCHEM IUPAC INCHIKEY | JDQVBGQWADMTAM-UHFFFAOYSA-N |
Solubility Level | 3 |
Vapour Pressure | -1.73 |
Absorption and Metabolism information
XLOGP3 AA | NA |
CACTVS TPSA | 26.3 |
BBB Level | 1 |
Absorption Level | 0 |
EXT PPB#Prediction | 1 |
AlogP98 | 3.055 |
EXT CYP2D6#Prediction | 0 |
Toxicological Information
Mouse Female FDA | Non-Carcinogen |
Mouse Male FDA | Non-Carcinogen |
Rat Female FDA | Non-Carcinogen |
Rat Male FDA | Non-Carcinogen |
Ames Prediction | Non-Mutagen |
Developmental / Reproductive Toxicity | Toxic |
Rat Oral LD50 | 3.34242 |
Ocular Irritancy | Mild |
Hepatotoxic#Prediction | 0 |
Effected Human Genes | NA |
Ecological Information
Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
Physical hazards | not classified |
Health hazards | None |
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 |
103-48-0 |
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2 |
103-48-0 |
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