AromaDb: A Database of Plant's Aroma Molecules

Rosefuran Epoxide Details

: IUPAC Name
2-[(3,3-dimethyloxiran-2-yl)methyl]-3-methylfuran
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID6428926
Molecular Weight (mg/mol)166.217
Molecular FormulaC10H14O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC Name2-[(3,3-dimethyloxiran-2-yl)methyl]-3-methylfuran
Canonical SMILESCc1ccoc1CC2OC2(C)C
PUBCHEM IUPAC INCHIKEYBVTAIXWVSMPSFL-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.721

Absorption and Metabolism information

XLOGP3 AA2
CACTVS TPSA25.7
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP981.98
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.252246 g/kg_body_weight
Ocular IrritancyModerate
Hepatotoxic#Prediction1
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

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 Rosefuran Epoxide

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Lemon grass Cymbopogan citratus essential oil
2 Vietnamese Balm Elsholtzia ciliata essential oil

Compound Image


2D Structure

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(External database - ChemAxon)