AromaDb: A Database of Plant's Aroma Molecules

Benzylcarbinyl tiglate Details

: IUPAC Name
Phenethyltiglate
:Chemical Class
:CAS Registry Number
55719-85-2
:Description

:Fragrance Type
rose

Physical and Chemical properties

PUBCHEM ID5357002
Molecular Weight (mg/mol)204.271
Molecular FormulaC13H16O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC NamePhenethyltiglate
Canonical SMILESC/C=C(C)/C(=O)OCCc1ccccc1
PUBCHEM IUPAC INCHIKEYKVMWYGAYARXPOL-QDEBKDIKSA-N
Solubility Level3
Vapour Pressure-2.273

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
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
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human GenesNA

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 Benzylcarbinyl tiglate

Compound Image


2D Structure

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