AromaDb: A Database of Plant's Aroma Molecules

Cis-Rose Oxide Details

: IUPAC Name
4-methyl-2-(2-methylprop-1-enyl)oxane
:Chemical Class
:CAS Registry Number
16409-43-1
:Description

:Fragrance Type
rose

Physical and Chemical properties

PUBCHEM ID27866
Molecular Weight (mg/mol)154.249
Molecular FormulaC10H18O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC Name4-methyl-2-(2-methylprop-1-enyl)oxane
Canonical SMILESC/C(C)=C/C1CC(C)CCO1
PUBCHEM IUPAC INCHIKEYCZCBTSFUTPZVKJ-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA2.9
CACTVS TPSA9.2
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.713
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD504.10705 g/kg_body_weight
Ocular IrritancyMild
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 16409-43-1
2 16409-43-1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 16409-43-1 Cis-Rose Oxide

Compound Image


2D Structure

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(External database - ChemAxon)