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Hexyl-2-Methyl Butyrate Details

: IUPAC Name
hexyl 2-methylbutanoate
:Chemical Class
:CAS Registry Number
10032-15-2
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID24838
Molecular Weight (mg/mol)186.291
Molecular FormulaC11H22O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
IUPAC Namehexyl 2-methylbutanoate
Canonical SMILESCCCCCCOC(=O)C(C)CC
PUBCHEM IUPAC INCHIKEYYUECNVSODFDKOQ-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.989

Absorption and Metabolism information

XLOGP3 AA3.8
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.847
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 ToxicityNon-Toxic
Rat Oral LD504.86675 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesDNMT1, MTR, CDKN2A, BCKDHA, BCKDHB, TP53, CASP3, BCKDK, MLH1, HDAC9, TNF, SETD2, GSTP1, BCAT1, AHCY, ESR1, HDAC1, AS3MT, BCAT2, ACSM1, ABAT, MTRR, CDH1, DHFR, BHMT2

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 10032-15-2
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 10032-15-2 Hexyl-2-Methyl Butyrate

Compound Image


2D Structure

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