AromaDb: A Database of Plant's Aroma Molecules

Cyclohexyl isopentanoate Details

: IUPAC Name
Cyclohexylisovalerate
:Chemical Class
:CAS Registry Number
7774-44-9
:Description

:Fragrance Type
Banana

Physical and Chemical properties

PUBCHEM ID287439
Molecular Weight (mg/mol)184.281
Molecular FormulaC11H20O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
IUPAC NameCyclohexylisovalerate
Canonical SMILESCC(C)CC(=O)OC1CCCCC1
PUBCHEM IUPAC INCHIKEYSQPOKBBCNZIWFI-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.254
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD502.77674
Ocular IrritancyMild
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 7774-44-9
2 7774-44-9
3 7774-44-9
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 7774-44-9 Cyclohexyl isopentanoate

Compound Image


2D Structure

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