AromaDb: A Database of Plant's Aroma Molecules

Butanoic acid, 1-ethylhexyl ester Details

: IUPAC Name
3-Octylbutyrate
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
herbaceous

Physical and Chemical properties

PUBCHEM ID89307
Molecular Weight (mg/mol)200.324
Molecular FormulaC12H24O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC Name3-Octylbutyrate
Canonical SMILESCCCCC[C@@H](CC)OC(=O)CCC
PUBCHEM IUPAC INCHIKEYUSSKZVIXWTWCGK-LLVKDONJSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP984.286
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 ToxicityNon-Toxic
Rat Oral LD503.6131
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Moderate
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Butanoic acid, 1-ethylhexyl ester

Compound Image


2D Structure

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