AromaDb: A Database of Plant's Aroma Molecules

2-heptanol Details

: IUPAC Name
heptan-2-ol
:Chemical Class
:CAS Registry Number
543-49-7
:Description

:Fragrance Type
grass

Physical and Chemical properties

PUBCHEM ID10976
Molecular Weight (mg/mol)116.201
Molecular FormulaC7H16O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
IUPAC Nameheptan-2-ol
Canonical SMILESCCCCCC(C)O
PUBCHEM IUPAC INCHIKEYCETWDUZRCINIHU-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA20.2
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.26
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 ToxicityToxic
Rat Oral LD501.78711 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
1 543-49-7
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 543-49-7 2-heptanol

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Horsechestnut Aesculus hippocastanum essential oil

Compound Image


2D Structure

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(External database - ChemAxon)