AromaDb: A Database of Plant's Aroma Molecules

Hexyl Hexanoate Details

: IUPAC Name
hexyl hexanoate
:Chemical Class
:CAS Registry Number
6378-65-0
:Description

:Fragrance Type
peach

Physical and Chemical properties

PUBCHEM ID22873
Molecular Weight (mg/mol)200.318
Molecular FormulaC12H24O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count10
IUPAC Namehexyl hexanoate
Canonical SMILESCCCCCCOC(=O)CCCCC
PUBCHEM IUPAC INCHIKEYNCDCLPBOMHPFCV-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.87

Absorption and Metabolism information

XLOGP3 AA4.4
CACTVS TPSA26.3
BBB Level0
Absorption Level0
EXT PPB#Prediction0
AlogP984.297
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 LD508.19201 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 6378-65-0
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 6378-65-0 Hexyl Hexanoate

Compound Image


2D Structure

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