AromaDb: A Database of Plant's Aroma Molecules

Octanol Details

: IUPAC Name
octan-1-ol
:Chemical Class
:CAS Registry Number
111-87-5
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID957
Molecular Weight (mg/mol)130.228
Molecular FormulaC8H18O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
IUPAC Nameoctan-1-ol
Canonical SMILESCCCCCCCCO
PUBCHEM IUPAC INCHIKEYKBPLFHHGFOOTCA-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-1.082

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA20.2
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.795
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD502.46358 g/kg_body_weight
Ocular IrritancySevere
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
1 111-87-5 CFTR Homo sapiens 1-Octanol results in increased activity of CFTR protein increases^activity 14967738
2 111-87-5 CFTR Homo sapiens 1-Octanol results in increased activity of CFTR protein increases^activity 14967738
3 111-87-5 CFTR Homo sapiens 1-Octanol results in increased activity of CFTR protein increases^activity 14967738
4 111-87-5 CFTR Homo sapiens 1-Octanol results in increased activity of CFTR protein mutant form increases^activity 14967738
5 111-87-5 CFTR Homo sapiens 1-Octanol results in increased activity of CFTR protein mutant form increases^activity 14967738
6 111-87-5 CFTR Homo sapiens 1-Octanol results in increased activity of CFTR protein mutant form increases^activity 14967738
7 111-87-5 CFTR Homo sapiens Glyburide inhibits the reaction [1-Octanol results in increased activity of CFTR protein] decreases^reaction|increases^activity 14967738
8 111-87-5 CFTR Homo sapiens Glyburide inhibits the reaction [1-Octanol results in increased activity of CFTR protein] decreases^reaction|increases^activity 14967738
9 111-87-5 CFTR Homo sapiens Glyburide inhibits the reaction [1-Octanol results in increased activity of CFTR protein] decreases^reaction|increases^activity 14967738
10 111-87-5 CFTR Homo sapiens N-(2-(4-bromocinnamylamino)ethyl)-5-isoquinolinesulfonamide inhibits the reaction [1-Octanol results in increased activity of CFTR protein] decreases^reaction|increases^activity 14967738
11 111-87-5 CFTR Homo sapiens N-(2-(4-bromocinnamylamino)ethyl)-5-isoquinolinesulfonamide inhibits the reaction [1-Octanol results in increased activity of CFTR protein] decreases^reaction|increases^activity 14967738
12 111-87-5 CFTR Homo sapiens N-(2-(4-bromocinnamylamino)ethyl)-5-isoquinolinesulfonamide inhibits the reaction [1-Octanol results in increased activity of CFTR protein] decreases^reaction|increases^activity 14967738
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 111-87-5 Octanol

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 American wild mint Mentha essential canadensis essential oil
2 Snowbell styrax officinalis essential oil

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures
(External database - ChemAxon)