AromaDb: A Database of Plant's Aroma Molecules

butyl heptylate Details

: IUPAC Name
Butylheptanoate
:Chemical Class
:CAS Registry Number
5454-28-4
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID21596
Molecular Weight (mg/mol)186.297
Molecular FormulaC11H22O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC NameButylheptanoate
Canonical SMILESCCCCCCC(=O)OCCCC
PUBCHEM IUPAC INCHIKEYYPQSPODHFDGVAC-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA38.79
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP983.841
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 LD505.73329
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 5454-28-4
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 5454-28-4 butyl heptylate

Compound Image


2D Structure

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