AromaDb: A Database of Plant's Aroma Molecules

Heptanal Acid Details

: IUPAC Name
heptanal
:Chemical Class
:CAS Registry Number
111-71-7
:Description

:Fragrance Type
citrus

Physical and Chemical properties

PUBCHEM ID8130
Molecular Weight (mg/mol)114.185
Molecular FormulaC7H14O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
IUPAC Nameheptanal
Canonical SMILESCCCCCCC=O
PUBCHEM IUPAC INCHIKEYFXHGMKSSBGDXIY-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure0.533

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA17.1
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.309
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 LD503.10364 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesSLC7A5,SLC7A8,PTGDR,SLC6A14,ADAM17,LCN9,RHO,GRM4,HTR3A,GRM2,OXT,P2RY2,MAOB,CHRM2

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
1 111-71-7 ADGRE2 Homo sapiens heptanal results in increased expression of ADGRE2 mRNA increases^expression 25014914
2 111-71-7 B3GALT4 Homo sapiens heptanal results in decreased expression of B3GALT4 mRNA decreases^expression 25014914
3 111-71-7 CA9 Homo sapiens heptanal results in decreased expression of CA9 mRNA decreases^expression 25014914
4 111-71-7 CEMIP Homo sapiens heptanal results in increased expression of CEMIP mRNA increases^expression 25014914
5 111-71-7 CYP1A1 Homo sapiens heptanal results in increased expression of CYP1A1 mRNA increases^expression 25014914
6 111-71-7 SBSN Homo sapiens heptanal results in increased expression of SBSN mRNA increases^expression 25014914
7 111-71-7 SLC39A5 Homo sapiens heptanal results in decreased expression of SLC39A5 mRNA decreases^expression 25014914
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 111-71-7 Heptanal Acid

Compound Image


2D Structure

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