AromaDb: A Database of Plant's Aroma Molecules

Methyl Dodecanoate Details

: IUPAC Name
methyl dodecanoate
:Chemical Class
:CAS Registry Number
111-82-0
:Description

:Fragrance Type
Flower

Physical and Chemical properties

PUBCHEM ID8139
Molecular Weight (mg/mol)214.344
Molecular FormulaC13H26O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count11
IUPAC Namemethyl dodecanoate
Canonical SMILESCCCCCCCCCCCC(=O)OC
PUBCHEM IUPAC INCHIKEYUQDUPQYQJKYHQI-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure-2.49

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA26.3
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP984.793
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 LD508.26093 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
1 111-82-0 ESR1 Homo sapiens lauric acid methyl ester binds to and results in increased activity of ESR1 protein affects^binding|increases^activity 27633901
2 111-82-0 ESR2 Homo sapiens lauric acid methyl ester binds to and results in decreased activity of ESR2 protein affects^binding|decreases^activity 27633901
3 111-82-0 ESR2 Homo sapiens lauric acid methyl ester binds to and results in increased activity of ESR2 protein affects^binding|increases^activity 27633901
4 111-82-0 PGR Homo sapiens lauric acid methyl ester binds to and results in decreased activity of PGR protein affects^binding|decreases^activity 27633901
5 111-82-0 PPARG Homo sapiens lauric acid methyl ester binds to and results in decreased activity of PPARG protein affects^binding|decreases^activity 27633901
6 111-82-0 THRB Homo sapiens lauric acid methyl ester binds to and results in decreased activity of THRB protein affects^binding|decreases^activity 27633901
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 111-82-0 Methyl Dodecanoate

Compound Image


2D Structure

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