AromaDb: A Database of Plant's Aroma Molecules

1-Decanol Details

: IUPAC Name
1-Decanol
:Chemical Class
Alcohol
:CAS Registry Number
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID90887773
Molecular Weight (mg/mol)430.675
Molecular FormulaC25H50O5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
IUPAC Name1-Decanol
Canonical SMILESCCCCCCCCCCCC(=O)OC(O)C(CO)OCCCCCCCCCC
PUBCHEM IUPAC INCHIKEYCVRUXXHYWYFLPY-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure-8.576

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA26.3
BBB Level4
Absorption Level3
EXT PPB#Prediction1
AlogP987.878
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD5017.3884
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 1-Decanol

Compound Image


2D Structure

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