Vanilloyl-Methyl Ketone Details
: IUPAC Name
1,1,1,3,3-pentadeuterio-3-(4-hydroxy-3-methoxyphenyl)propan-2-one
:Chemical Class
Ketone
:CAS Registry Number
:Description
:Fragrance Type
vanilla
Physical and Chemical properties
| PUBCHEM ID | 71752927 |
| Molecular Weight (mg/mol) | 185.231 |
| Molecular Formula | C10H12O3 |
| Hydrogen Bond Donor Count | |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| IUPAC Name | 1,1,1,3,3-pentadeuterio-3-(4-hydroxy-3-methoxyphenyl)propan-2-one |
| Canonical SMILES | COc1cc(CC(C)=O)ccc1O |
| PUBCHEM IUPAC INCHIKEY | LFVCJQWZGDLHSD-RPIBLTHZSA-N |
| Solubility Level | 4 |
| Vapour Pressure | -3.18 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 46.5 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 1.336 |
| 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 | 2.30717 g/kg_body_weight |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Vanilloyl-Methyl Ketone |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)