AromaDb: A Database of Plant's Aroma Molecules

Decyl acetate Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
112-17-4
:Description

:Fragrance Type
floral

Physical and Chemical properties

PUBCHEM ID8167
Molecular Weight (mg/mol)200.324
Molecular FormulaC12H24O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC Name
Canonical SMILESCCCCCCCCCCOC(C)=O
PUBCHEM IUPAC INCHIKEYNUPSHWCALHZGOV-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.872

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP984.086
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 LD5010.4923
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
1 112-17-4
2 112-17-4
3 112-17-4
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 112-17-4 Decyl acetate

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures