AromaDb: A Database of Plant's Aroma Molecules

(E)-2-Hexenoic Acid Details

: IUPAC Name
(E)-hex-2-enoic acid
:Chemical Class
Acid
:CAS Registry Number
13419-69-7
:Description

trans-Hex-2-enoic acid is fatty acid formed by the action of fatty acid synthases from acetyl-CoA and malonyl-CoA precursors. It is involved in the pathway, fatty acid biosynthesis. Specifically, it is the product of reaction between (R)-3-Hydroxyhexanoic acid and fatty-acid Synthase.

:Fragrance Type
sweet

Physical and Chemical properties

PUBCHEM ID5282707
Molecular Weight (mg/mol)114.142
Molecular FormulaC6H10O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
IUPAC Name(E)-hex-2-enoic acid
Canonical SMILESCCC/C=C/C(=O)O
PUBCHEM IUPAC INCHIKEYNIONDZDPPYHYKY-SNAWJCMRSA-N
Solubility Level4
Vapour Pressure-0.711

Absorption and Metabolism information

XLOGP3 AA1.6
CACTVS TPSA37.3
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.807
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD502.14158 g/kg_body_weight
Ocular IrritancySevere
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 13419-69-7
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 13419-69-7 (E)-2-Hexenoic Acid

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Scotch spearmint MCAS-2 Mentha X gracilis MCAS-2 essential oil

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures
(External database - ChemAxon)