AromaDb: A Database of Plant's Aroma Molecules

Benzylcarbinyl isopentanoate Details

: IUPAC Name
Phenethylisovalerate
:Chemical Class
:CAS Registry Number
140-26-1
:Description

:Fragrance Type
fruity, rose

Physical and Chemical properties

PUBCHEM ID8792
Molecular Weight (mg/mol)206.287
Molecular FormulaC13H18O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
IUPAC NamePhenethylisovalerate
Canonical SMILESCC(C)CC(=O)OCCc1ccccc1
PUBCHEM IUPAC INCHIKEYJIMGVOCOYZFDKB-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.991

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.3
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD502.65084
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 140-26-1
2 140-26-1
3 140-26-1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 140-26-1 Benzylcarbinyl isopentanoate

Compound Image


2D Structure

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