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5-methyl-2-hexanal Details

: IUPAC Name
5-methylhexan-2-ol
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
sweet

Physical and Chemical properties

PUBCHEM ID12323
Molecular Weight (mg/mol)116.201
Molecular FormulaC7H16O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
IUPAC Name5-methylhexan-2-ol
Canonical SMILESCC(C)CCC(C)O
PUBCHEM IUPAC INCHIKEYZDVJGWXFXGJSIU-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure0.334

Absorption and Metabolism information

XLOGP3 AA2
CACTVS TPSA20.2
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.056
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.38801 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human GenesALDH7A1, GRM2, ADA, CYP11A1, GRM3, AKR1A1, GUSB, LRAT, FAR2, NR1I3, ACP2, ACP5, ACPT, PON2, PON1, PON3, KL, MECR, FUCA2, AWAT2, ALPI, ALPPL2, ZADH2, TP53I3, ADH1B

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Severe
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 5-methyl-2-hexanal

Compound Image


2D Structure

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