AromaDb: A Database of Plant's Aroma Molecules

3,7-Dimethyl-1,6-octadien-3-yl propionate Details

: IUPAC Name
Linalylpropionate
:Chemical Class
Ester
:CAS Registry Number
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID61098
Molecular Weight (mg/mol)210.319
Molecular FormulaC13H22O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC NameLinalylpropionate
Canonical SMILESC=C[C@](C)(CC/C=C(C)/C)OC(=O)CC
PUBCHEM IUPAC INCHIKEYWAQIIHCCEMGYKP-CYBMUJFWSA-N
Solubility Level3
Vapour Pressure-1.54

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA37.65
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.781
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 ToxicityToxic
Rat Oral LD501.50131
Ocular IrritancyNone
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 3,7-Dimethyl-1,6-octadien-3-yl propionate

Compound Image


2D Structure

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