AromaDb: A Database of Plant's Aroma Molecules

2-heptanone Details

: IUPAC Name
heptan-2-one
:Chemical Class
:CAS Registry Number
110-43-0
:Description

:Fragrance Type
spice

Physical and Chemical properties

PUBCHEM ID8051
Molecular Weight (mg/mol)114.185
Molecular FormulaC7H14O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
IUPAC Nameheptan-2-one
Canonical SMILESCCCCCC(C)=O
PUBCHEM IUPAC INCHIKEYCATSNJVOTSVZJV-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA17.1
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP981.931
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD502.47041 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
1 110-43-0 GSTP1 Homo sapiens 2-heptanone results in decreased activity of GSTP1 protein decreases^activity 18409811
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 110-43-0 2-heptanone

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Chamomile, German chamomile, Gule-babuna Prasant Chamomilla recutita Prasant essential oil
2 Henna Lawsonia inermis essential oil

Compound Image


2D Structure

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(External database - ChemAxon)