AromaDb: A Database of Plant's Aroma Molecules

Citronellyl valerate Details

: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
honey

Physical and Chemical properties

PUBCHEM ID61416
Molecular Weight (mg/mol)240.389
Molecular FormulaC15H28O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
IUPAC Name
Canonical SMILESCCCCC(=O)OCC[C@@H](C)CC/C=C(C)/C
PUBCHEM IUPAC INCHIKEYPFOJEJPZUVQHEH-AWEZNQCLSA-N
Solubility Level2
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP985.007
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD506.9064
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 Citronellyl valerate

Compound Image


2D Structure

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