AromaDb: A Database of Plant's Aroma Molecules

2,4-Dimethyl-1-Heptanol Details

: IUPAC Name
2,4-diethylheptan-1-ol
:Chemical Class
Alcohol
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID549992
Molecular Weight (mg/mol)172.308
Molecular FormulaC11H24O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count7
IUPAC Name2,4-diethylheptan-1-ol
Canonical SMILESCCCC(CC)CC(CC)CO
PUBCHEM IUPAC INCHIKEYMPSSVYBWYAOYHH-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA4
CACTVS TPSA20.2
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP983.822
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD503.35093 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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 2,4-Dimethyl-1-Heptanol

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Psyllium, isabgol or isabhghula Mayuri Plantago ovata Mayuri essential oil
2 Psyllium, isabgol or isabhghula Nimisha Plantago ovata Nimisha essential oil

Compound Image


2D Structure

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(External database - ChemAxon)