AromaDb: A Database of Plant's Aroma Molecules

Ethyl decanoate Details

: IUPAC Name
ethyl decanoate
:Chemical Class
:CAS Registry Number
110-38-3
:Description

:Fragrance Type
grape

Physical and Chemical properties

PUBCHEM ID8048
Molecular Weight (mg/mol)200.318
Molecular FormulaC12H24O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count10
IUPAC Nameethyl decanoate
Canonical SMILESCCCCCCCCCC(=O)OCC
PUBCHEM IUPAC INCHIKEYRGXWDWUGBIJHDO-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.964

Absorption and Metabolism information

XLOGP3 AA4.6
CACTVS TPSA26.3
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP984.23
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 ToxicityNon-Toxic
Rat Oral LD5011.9514 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Moderate
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 110-38-3 TP53 Homo sapiens qHTS assay for small molecule agonists of the p53 signaling pathway: Summary Inactive
2 110-38-3 NR3C1 Homo sapiens qHTS assay to identify small molecule antagonists of the glucocorticoid receptor (GR) signaling pathway Inactive
3 110-38-3 AR Homo sapiens qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway Inactive
4 110-38-3 Thrb Homo sapiens qHTS assay to identify small molecule antagonists of the thyroid receptor (TR) signaling pathway
5 110-38-3 ESR1 Homo sapiens qHTS assay to identify small molecule antagonists of the estrogen receptor alpha (ER-alpha) signaling pathway
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 110-38-3 Ethyl decanoate

Compound Image


2D Structure

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