AromaDb: A Database of Plant's Aroma Molecules

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 ID6818
Molecular Weight (mg/mol)334.4498
Molecular FormulaC20H30O4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count0
Rotatable Bond Count13
IUPAC Name1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
Canonical SMILESCCCCOC(=O)c1ccccc1C(=O)OCC(CC)CCCC
PUBCHEM IUPAC INCHIKEYAVOLBYOSCILFLL-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 hazardsnot classified
Health hazards
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 85-69-8
2 85-69-8
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Sweet violet Viola odorata essential oil
2 Pistachio Pistacia vera essential oil

Compound Image


2D Structure

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(External database - ChemAxon)