AromaDb: A Database of Plant's Aroma Molecules

Methyl Palmitate Details

: IUPAC Name
methyl hexadecanoate
:Chemical Class
:CAS Registry Number
112-39-0
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID8181
Molecular Weight (mg/mol)270.451
Molecular FormulaC17H34O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count15
IUPAC Namemethyl hexadecanoate
Canonical SMILESCCCCCCCCCCCCCCCC(=O)OC
PUBCHEM IUPAC INCHIKEYFLIACVVOZYBSBS-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure-4.403

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA26.3
BBB Level0
Absorption Level1
EXT PPB#Prediction1
AlogP986.618
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 LD5013.3657 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
1 112-39-0 ESR1 Homo sapiens methyl palmitate binds to and results in increased activity of ESR1 protein affects^binding|increases^activity 27633901
2 112-39-0 ESR1 Homo sapiens methyl palmitate binds to and results in increased activity of ESR1 protein affects^binding|increases^activity 27633901
3 112-39-0 ESR2 Homo sapiens methyl palmitate binds to and results in decreased activity of ESR2 protein affects^binding|decreases^activity 27633901
4 112-39-0 ESR2 Homo sapiens methyl palmitate binds to and results in decreased activity of ESR2 protein affects^binding|decreases^activity 27633901
5 112-39-0 RELA Mus musculus methyl palmitate inhibits the reaction [Bleomycin results in increased expression of RELA protein] decreases^reaction|increases^expression 21575650
6 112-39-0 RELA Mus musculus methyl palmitate inhibits the reaction [Bleomycin results in increased expression of RELA protein] decreases^reaction|increases^expression 21575650
7 112-39-0 RELA Mus musculus methyl palmitate results in decreased expression of RELA protein decreases^expression 21575650
8 112-39-0 RELA Mus musculus methyl palmitate results in decreased expression of RELA protein decreases^expression 21575650
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 112-39-0 Methyl Palmitate

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Gurmari Gymnema sylvestre essential oil
2 Java cotton Ceiba pentandra essential oil

Compound Image


2D Structure

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(External database - ChemAxon)