AromaDb: A Database of Plant's Aroma Molecules

Linalyl-Acetate Details

: IUPAC Name
3,7-dimethylocta-1,6-dien-3-yl acetate
:Chemical Class
:CAS Registry Number
115-95-7
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID8294
Molecular Weight (mg/mol)196.286
Molecular FormulaC12H20O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl acetate
Canonical SMILESC=CC(C)(CC/C=C(C)/C)OC(C)=O
PUBCHEM IUPAC INCHIKEYUWKAYLJWKGQEPM-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.193

Absorption and Metabolism information

XLOGP3 AA3.3
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP983.114
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD502.77443 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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 115-95-7 Linalyl-Acetate

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Clarysage CIM-Chandni Salvia sclarea CIM-Chandni essential oil

Compound Image


2D Structure

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(External database - ChemAxon)