AromaDb: A Database of Plant's Aroma Molecules

Neral Details

: IUPAC Name
(2Z)-3,7-dimethylocta-2,6-dienal
:Chemical Class
:CAS Registry Number
106-26-3
:Description

:Fragrance Type
lemon

Physical and Chemical properties

PUBCHEM ID643779
Molecular Weight (mg/mol)152.233
Molecular FormulaC10H16O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
IUPAC Name(2Z)-3,7-dimethylocta-2,6-dienal
Canonical SMILESC/C(C)=CCC/C(C)=C/C=O
PUBCHEM IUPAC INCHIKEYWTEVQBCEXWBHNA-YFHOEESVSA-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
1 106-26-3
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 106-26-3 Neral

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Holy Basil, Tulsi CIM-Ayu Ocimum sanctum CIM-Ayu essential oil
2 French basil, Indian basil, Sweet basil CIM-Saumya Ocimum basilicum CIM-Saumya essential oil
3 French basil, Indian basil, Sweet basil Vikarsudha Ocimum basilicum vikarsudha essential oil
4 Geranium, Rose Scented Geranium CIM-BIO 171 Pelargonium graveolens CIM-BIO 171 essential oil
5 Geranium, Rose Scented Geranium Kelkar Pelargonium graveolens Kelkar essential oil
6 Lemon grass Cymbopogan citratus essential oil
7 Hook Cymbopogon microstachys essential oil
8 Cymbopogon Cymbopogon nardus essential oil
9 Hornem Ocimum ciliatum essential oil
10 Lemongrass GRL-1 Cymbopogon flexuosus GRL-1 essential oil
11 Lemongrass Praman Cymbopogon flexuosus praman essential oil
12 Rose, Damask Rose Noorjahan Rosa damascena Noorjahan essential oil
13 Rose, Damask Rose Ranisahiba Rose Ranisahiba essential oil
14 Lemon myrtle, Lemon scented myrtle, Lemon scented ironwood Backhousia citriodora essential oil
15 Lemon balm Melissa officinalis essential oil
16 Catnip, Catswort, or Catmint Nepeta cataria essential oil
17 Snowbell styrax officinalis essential oil
18 Frangipani Plumeria obtusa essential oil
19 Frangipani Plumeria obtusa essential oil
20 Ginger Zingiber officinale essential oil
21 Lemon verbena Aloysia citrodora essential oil
22 Bushkiller Cayratia japonica essential oil
23 Bushkiller Cayratia japonica essential oil
24 Pitanga Eugenia uniflora essential oil

Compound Image


2D Structure

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(External database - ChemAxon)