(E)-Ligustilide Details
:
IUPAC Name
(E)-3-Butylidene-4,5-dihydroisobenzofuran-1(3H)-one
:Chemical Class
Ester
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 5877292 |
| CAS Registry Number | 4431-01-0 |
| Aroma Threshold | |
| Molecular Weight (g/mol) | 190.24 |
| Molecular Formula | C12H14O2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| IUPAC Name | (3E)-3-butylidene-4,5-dihydro-2-benzofuran-1-one |
| Canonical SMILES | CCC/C=C/1C2=C(C=CCC2)C(=O)O1 |
| PUBCHEM IUPAC INCHIKEY | IQVQXVFMNOFTMU-DHZHZOJOSA-N |
| Solubility Level | 3 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 2.7 |
| CACTVS TPSA | 26.3 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | False |
| AlogP98 | 2.941 |
| EXT CYP2D6#Prediction | False |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 0.521078 |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | False |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|
Compound Image
-Ligustilide.png)
2D Structure
-Ligustilide.png)
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