AromaDb: A Database of Plant's Aroma Molecules

2-Phenylethyl Tiglate Details

: IUPAC Name
2-phenylethyl (E)-2-methylbut-2-enoate
:Chemical Class
Ester
:CAS Registry Number
55719-85-2
:Description

:Fragrance Type
rose

Physical and Chemical properties

PUBCHEM ID5357002
Molecular Weight (mg/mol)204.265
Molecular FormulaC13H16O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
IUPAC Name2-phenylethyl (E)-2-methylbut-2-enoate
Canonical SMILESC/C=C(C)/C(=O)OCCc1ccccc1
PUBCHEM IUPAC INCHIKEYKVMWYGAYARXPOL-QDEBKDIKSA-N
Solubility Level3
Vapour Pressure-2.273

Absorption and Metabolism information

XLOGP3 AA3.3
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.472
EXT CYP2D6#Prediction1

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD502.68499 g/kg_body_weight
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 55719-85-2
2 55719-85-2
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 55719-85-2 2-Phenylethyl Tiglate

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Geranium Pelargonium roseum essential oil
2 Geranium, Rose Scented Geranium Kelkar Pelargonium graveolens Kelkar essential oil

Compound Image


2D Structure

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(External database - ChemAxon)