AromaDb: A Database of Plant's Aroma Molecules

Trans-Linalool Oxide Details

: IUPAC Name
2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol
:Chemical Class
Monoterpene
:CAS Registry Number
:Description

:Fragrance Type
Flower

Physical and Chemical properties

PUBCHEM ID6432254
Molecular Weight (mg/mol)170.249
Molecular FormulaC10H18O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC Name2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol
Canonical SMILESC=CC1(C)CCC(C(C)(C)O)O1
PUBCHEM IUPAC INCHIKEYBRHDDEIRQPDPMG-WCBMZHEXSA-N
Solubility Level4
Vapour Pressure-1.667

Absorption and Metabolism information

XLOGP3 AA1.4
CACTVS TPSA29.5
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.433
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 LD502.8251 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human GenesHMGCR, TP53, SREBF2, DRD1, DRD2

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 Trans-Linalool Oxide

Compound Image


2D Structure

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(External database - ChemAxon)