AromaDb: A Database of Plant's Aroma Molecules

Tiglic Acid Details

: IUPAC Name
(E)-2-methylbut-2-enoic acid
:Chemical Class
:CAS Registry Number
80-59-1
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID125468
Molecular Weight (mg/mol)100.116
Molecular FormulaC5H8O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
IUPAC Name(E)-2-methylbut-2-enoic acid
Canonical SMILESC/C=C(C)/C(=O)O
PUBCHEM IUPAC INCHIKEYUIERETOOQGIECD-ONEGZZNKSA-N
Solubility Level4
Vapour Pressure-0.849

Absorption and Metabolism information

XLOGP3 AA1
CACTVS TPSA37.3
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.341
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.36408 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction1
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 80-59-1
2 80-59-1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 80-59-1 Tiglic Acid

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures