AromaDb: A Database of Plant's Aroma Molecules

Hexyl Butyrate Details

: IUPAC Name
hexyl butanoate
:Chemical Class
:CAS Registry Number
2639-63-6
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID17525
Molecular Weight (mg/mol)172.265
Molecular FormulaC10H20O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
IUPAC Namehexyl butanoate
Canonical SMILESCCCCCCOC(=O)CCCCC
PUBCHEM IUPAC INCHIKEYXAPCMTMQBXLDBB-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.929

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP983.385
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD506.22091 g/kg_body_weight
Ocular IrritancyNone
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 2639-63-6
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 2639-63-6 Hexyl Butyrate

Compound Image


2D Structure

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(External database - ChemAxon)