AromaDb: A Database of Plant's Aroma Molecules

Diethylene glycol dibenzoate Details

: IUPAC Name
2-(2-benzoyloxyethoxy)ethyl benzoate
:Chemical Class
:CAS Registry Number
120-55-8
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID8437
Molecular Weight (mg/mol)314.333
Molecular FormulaC18H18O5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
IUPAC Name2-(2-benzoyloxyethoxy)ethyl benzoate
Canonical SMILESO=C(OCCOCCOC(=O)c1ccccc1)c2ccccc2
PUBCHEM IUPAC INCHIKEYNXQMCAOPTPLPRL-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-6.136

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA61.8
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP983.058
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 LD503.0988 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 120-55-8
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 120-55-8 Diethylene glycol dibenzoate

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Night-flowering Jasmine Nyctanthes essential oil
2 Night-flowering Jasmine Nyctanthes essential oil

Compound Image


2D Structure

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(External database - ChemAxon)