AromaDb: A Database of Plant's Aroma Molecules

Hexanol Details

: IUPAC Name
hexan-1-ol
:Chemical Class
:CAS Registry Number
111-27-3
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID8103
Molecular Weight (mg/mol)102.175
Molecular FormulaC6H14O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
IUPAC Namehexan-1-ol
Canonical SMILESCCCCCCO
PUBCHEM IUPAC INCHIKEYZSIAUFGUXNUGDI-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-0.058

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA20.2
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP981.883
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 ToxicityToxic
Rat Oral LD502.22811 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human GenesGUSB, LRAT, FAR2, NR1I3, ACP2, ACP5, ACPT, PON2, PON1, PON3, KL, MECR, FUCA2, AWAT2, AKR1A1, ALPI, ALPPL2, ZADH2, TP53I3, ADH1B, ADH6, ADHFE1, VAT1L, ADH1A, PAPL

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
1 111-27-3 AKR1B8 Rattus norvegicus [AKR1B8 protein co-treated with NADP] affects the oxidation of 1-hexanol affects^cotreatment|affects^oxidation 18845131
2 111-27-3 GRIA3 1-hexanol results in decreased activity of GRIA3 protein decreases^activity 11429388
3 111-27-3 SHAW Drosophila melanogaster [1-hexanol binds to SHAW protein] inhibits the reaction [SHAW protein results in increased transport of Potassium] affects^binding|decreases^reaction|increases^transport 14503874
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 111-27-3 Hexanol

Compound Image


2D Structure

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(External database - ChemAxon)