AromaDb: A Database of Plant's Aroma Molecules

Isobutyl angelate Details

: IUPAC Name
2-methylpropyl (E)-2-methylbut-2-enoate
:Chemical Class
:CAS Registry Number
61692-84-0
:Description

:Fragrance Type
fruity aroma

Physical and Chemical properties

PUBCHEM ID5367806
Molecular Weight (mg/mol)156.22214
Molecular FormulaC9H16O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC Name2-methylpropyl (E)-2-methylbut-2-enoate
Canonical SMILESC/C=C(C)/C(=O)OCC(C)C
PUBCHEM IUPAC INCHIKEYXDEGQMQKHFPBEW-VMPITWQZSA-N
Solubility Level
Vapour Pressure-0.232

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA
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 61692-84-0
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 Roman chamomile Chamaemelum nobile essential oil

Compound Image


2D Structure

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(External database - ChemAxon)