Butyl 2-ethylhexyl phthalate Details
:
IUPAC Name
1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
:Chemical Class
Aldehyde
:CAS Registry Number
85-69-8
:Description
:Fragrance Type
citrusy
Physical and Chemical properties
| PUBCHEM ID | 6818 |
| Molecular Weight (g/mol) | 334.4498 |
| Molecular Formula | C20H30O4 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 13 |
| IUPAC Name | 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate |
| Canonical SMILES | CCCCOC(=O)c1ccccc1C(=O)OCC(CC)CCCC |
| PUBCHEM IUPAC INCHIKEY | AVOLBYOSCILFLL-UHFFFAOYSA-N |
| Solubility Level | |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 52.6 A^2 |
| BBB Level | |
| Absorption Level | |
| EXT PPB#Prediction | |
| AlogP98 | |
| EXT CYP2D6#Prediction |
Toxicological Information
| Mouse Female FDA | |
| Mouse Male FDA | |
| Rat Female FDA | |
| Rat Male FDA | |
| Ames Prediction | |
| Developmental / Reproductive Toxicity | |
| Rat Oral LD50 | |
| Ocular Irritancy | |
| Hepatotoxic#Prediction | |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction |
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 | 85-69-8 | |||||
| 2 | 85-69-8 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Sweet violet | Viola odorata essential oil | ||
| 2 | Pistachio | Pistacia vera essential oil |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)