AromaDb: A Database of Plant's Aroma Molecules

2-Ethylhexanoic Acid Details

: IUPAC Name
2-ethylhexanoic acid
:Chemical Class
Acid
:CAS Registry Number
149-57-5
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID8697
Molecular Weight (mg/mol)144.211
Molecular FormulaC8H16O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
IUPAC Name2-ethylhexanoic acid
Canonical SMILESCCCCC(CC)C(=O)O
PUBCHEM IUPAC INCHIKEYOBETXYAYXDNJHR-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA37.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.749
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD503.23877 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
1 149-57-5 FABP3 Rattus norvegicus 2-ethylhexanoic acid results in increased expression of FABP3 mRNA increases^expression 15647598
2 149-57-5 FABP3 Rattus norvegicus 2-ethylhexanoic acid results in increased expression of FABP3 protein increases^expression 15647598
3 149-57-5 PPARA Homo sapiens 2-ethylhexanoic acid results in increased activity of PPARA protein increases^activity 10581215
4 149-57-5 PPARA Rattus norvegicus 2-ethylhexanoic acid results in increased expression of PPARA mRNA increases^expression 15647598
5 149-57-5 PPARA Rattus norvegicus 2-ethylhexanoic acid results in increased expression of PPARA protein increases^expression 15647598
6 149-57-5 PPARD Rattus norvegicus 2-ethylhexanoic acid affects the expression of PPARD mRNA affects^expression 15647598
7 149-57-5 PPARD Rattus norvegicus 2-ethylhexanoic acid affects the expression of PPARD protein affects^expression 15647598
8 149-57-5 PPARG Rattus norvegicus 2-ethylhexanoic acid results in increased expression of PPARG mRNA increases^expression 15647598
9 149-57-5 PPARG Rattus norvegicus 2-ethylhexanoic acid results in increased expression of PPARG protein increases^expression 15647598
10 149-57-5 SLC27A1 Rattus norvegicus 2-ethylhexanoic acid results in increased expression of SLC27A1 mRNA increases^expression 15647598
11 149-57-5 SLC27A1 Rattus norvegicus 2-ethylhexanoic acid results in increased expression of SLC27A1 protein increases^expression 15647598
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 149-57-5 2-Ethylhexanoic 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

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(External database - ChemAxon)