AromaDb: A Database of Plant's Aroma Molecules

2-Acetoxymethyloxolane Details

: IUPAC Name
Tetrahydrofurfurylacetate
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
Bread

Physical and Chemical properties

PUBCHEM ID12506
Molecular Weight (mg/mol)144.173
Molecular FormulaC7H12O3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
IUPAC NameTetrahydrofurfurylacetate
Canonical SMILESCC(=O)OC[C@@H]1CCCO1
PUBCHEM IUPAC INCHIKEYAAQDYYFAFXGBFZ-ZETCQYMHSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA43.09
BBB Level3
Absorption Level0
EXT PPB#Prediction0
AlogP980.379
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 LD504.90156
Ocular IrritancyModerate
Hepatotoxic#Prediction0
Effected Human GenesNA

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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 2-Acetoxymethyloxolane

Compound Image


2D Structure

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