AromaDb: A Database of Plant's Aroma Molecules

Geranial Details

: IUPAC Name
(2E)-3,7-dimethylocta-2,6-dienal
:Chemical Class
Monoterpene
:CAS Registry Number
141-27-5
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID638011
Molecular Weight (mg/mol)152.233
Molecular FormulaC10H16O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
IUPAC Name(2E)-3,7-dimethylocta-2,6-dienal
Canonical SMILESC/C(C)=CCC/C(C)=C/C=O
PUBCHEM IUPAC INCHIKEYWTEVQBCEXWBHNA-JXMROGBWSA-N
Solubility Level3
Vapour Pressure-0.932

Absorption and Metabolism information

XLOGP3 AA3
CACTVS TPSA17.1
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.19
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 LD503.36629 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
1 141-27-5
2 141-27-5
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 141-27-5 Geranial

Compound Image


2D Structure

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(External database - ChemAxon)