AromaDb: A Database of Plant's Aroma Molecules

Heptanol Details

: IUPAC Name
heptan-1-ol
:Chemical Class
:CAS Registry Number
111-70-6
:Description

:Fragrance Type
grass

Physical and Chemical properties

PUBCHEM ID8129
Molecular Weight (mg/mol)116.201
Molecular FormulaC7H16O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
IUPAC Nameheptan-1-ol
Canonical SMILESCCCCCCCO
PUBCHEM IUPAC INCHIKEYBBMCTIGTTCKYKF-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-0.607

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA20.2
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.339
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD502.02736 g/kg_body_weight
Ocular IrritancySevere
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
1 111-70-6 BTBD10 Mus musculus 1,7-diphenyl-4,6-heptadien-3-ol results in increased expression of BTBD10 mRNA increases^expression 25575267
2 111-70-6 CCNB2 Mus musculus 1,7-diphenyl-4,6-heptadien-3-ol results in increased expression of CCNB2 mRNA increases^expression 25575267
3 111-70-6 CDC42SE1 Mus musculus 1,7-diphenyl-4,6-heptadien-3-ol results in increased expression of CDC42SE1 mRNA increases^expression 25575267
4 111-70-6 CYR61 Mus musculus 1,7-diphenyl-4,6-heptadien-3-ol results in increased expression of CYR61 mRNA increases^expression 25575267
5 111-70-6 INHBB Mus musculus 1,7-diphenyl-4,6-heptadien-3-ol results in increased expression of INHBB mRNA increases^expression 25575267
6 111-70-6 NUP50 Mus musculus 1,7-diphenyl-4,6-heptadien-3-ol results in increased expression of NUP50 mRNA increases^expression 25575267
7 111-70-6 SOCS3 Mus musculus 1,7-diphenyl-4,6-heptadien-3-ol results in increased expression of SOCS3 mRNA increases^expression 25575267
8 111-70-6 SYNPO Mus musculus 1,7-diphenyl-4,6-heptadien-3-ol results in increased expression of SYNPO mRNA increases^expression 25575267
9 111-70-6 TXNIP Mus musculus 1,7-diphenyl-4,6-heptadien-3-ol results in decreased expression of TXNIP mRNA decreases^expression 25575267
10 111-70-6 CFTR Homo sapiens Heptanol results in increased activity of CFTR protein increases^activity 14967738
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 111-70-6 Heptanol

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 American wild mint Mentha essential canadensis essential oil

Compound Image


2D Structure

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(External database - ChemAxon)