AromaDb: A Database of Plant's Aroma Molecules

Dimethyl adipate Details

: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
627-93-0
:Description

:Fragrance Type
Faint alcoholic aroma??????

Physical and Chemical properties

PUBCHEM ID12329
Molecular Weight (mg/mol)174.2
Molecular FormulaC8H14O4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
IUPAC Name
Canonical SMILESCOC(=O)CCCCC(=O)OC
PUBCHEM IUPAC INCHIKEYUDSFAEKRVUSQDD-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-1.456

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level3
Absorption Level0
EXT PPB#Prediction0
AlogP981.004
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD506.76513
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
1 627-93-0 HSPA1A Rattus norvegicus dimethyladipate results in increased expression of HSPA1A protein increases^expression 15690153
2 627-93-0 HSPA1A Rattus norvegicus dimethyladipate results in increased expression of HSPA1A protein increases^expression 15690153
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 627-93-0 Dimethyl adipate

Compound Image


2D Structure

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