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Benzyl tiglate Details

: IUPAC Name
Benzyltrans-2-methyl-2-butenoate
:Chemical Class
:CAS Registry Number
37526-88-8
:Description

:Fragrance Type
rose

Physical and Chemical properties

PUBCHEM ID250096
Molecular Weight (mg/mol)190.244
Molecular FormulaC12H14O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
IUPAC NameBenzyltrans-2-methyl-2-butenoate
Canonical SMILESC/C=C(C)/C(=O)OCc1ccccc1
PUBCHEM IUPAC INCHIKEYQRGSTISKDZCDHV-XCVCLJGOSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.15
EXT CYP2D6#Prediction1

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD502.35795
Ocular IrritancyNone
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 37526-88-8
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 37526-88-8 Benzyl tiglate

Compound Image


2D Structure

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