Vanillylacetone Details
:
IUPAC Name
4-(4-hydroxy-3-methoxyphenyl)butan-2-one
:Chemical Class
Ketone
:CAS Registry Number
:Description
:Fragrance Type
SWEET, SPICY AROMA
Physical and Chemical properties
| PUBCHEM ID | 31211 |
| Molecular Weight (g/mol) | 194.23 |
| Molecular Formula | C11H14O3 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| IUPAC Name | 4-(4-hydroxy-3-methoxyphenyl)butan-2-one |
| Canonical SMILES | CC(=O)CCC1=CC(=C(C=C1)O)OC |
| PUBCHEM IUPAC INCHIKEY | OJYLAHXKWMRDGS-UHFFFAOYSA-N |
| Solubility Level | |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 4.4 |
| CACTVS TPSA | 47.046 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 1.792 |
| 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 | |
| Rat Oral LD50 | 5.95974 g/kg_body_weight |
| Ocular Irritancy | Moderate |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | ||||||
| 2 | ||||||
| 3 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Anti-Diabetic | 1 | 30532634 | Vanillylacetone |
Compound Image
2D Structure
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