1,2-Benzodihydropyrone Details
:
IUPAC Name
Dihydrocoumarin
:Chemical Class
:CAS Registry Number
119-84-6
:Description
:Fragrance Type
coconut
Physical and Chemical properties
| PUBCHEM ID | 660 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 148.163 |
| Molecular Formula | C9H8O2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| IUPAC Name | Dihydrocoumarin |
| Canonical SMILES | O=C2CCc1ccccc1O2 |
| PUBCHEM IUPAC INCHIKEY | VMUXSMXIQBNMGZ-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -2.267 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 15.79 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 1.923 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-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 | 0.737663 |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | NA |
Ecological Information
| Aerobic Biodegradability Prediction | Non-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) |
|---|---|---|---|---|---|
| 1 | 119-84-6 | 1,2-Benzodihydropyrone |
Compound Image
2D Structure
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