AromaDb: A Database of Plant's Aroma Molecules

Methyl Heptadecanoate Details

: IUPAC Name
methyl heptadecanoate
:Chemical Class
:CAS Registry Number
1731-92-6
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID15609
Molecular Weight (mg/mol)284.477
Molecular FormulaC18H36O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count16
IUPAC Namemethyl heptadecanoate
Canonical SMILESCCCCCCCCCCCCCCCCC(=O)OC
PUBCHEM IUPAC INCHIKEYHUEBIMLTDXKIPR-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure-4.785

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA26.3
BBB Level4
Absorption Level3
EXT PPB#Prediction1
AlogP987.074
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD5014.9609 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

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 1731-92-6
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 1731-92-6 Methyl Heptadecanoate

Compound Image


2D Structure

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