AromaDb: A Database of Plant's Aroma Molecules

Octanal Details

: IUPAC Name
octanal
:Chemical Class
:CAS Registry Number
124-13-0
:Description

:Fragrance Type
lemon

Physical and Chemical properties

PUBCHEM ID454
Molecular Weight (mg/mol)128.212
Molecular FormulaC8H16O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
IUPAC Nameoctanal
Canonical SMILESCCCCCCCC=O
PUBCHEM IUPAC INCHIKEYNUJGJRNETVAIRJ-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure0.055

Absorption and Metabolism information

XLOGP3 AA2.7
CACTVS TPSA17.1
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.765
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 LD503.0043 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesCYP4A22,CYP4A11,ALDH1A2,SLC6A3,ALDH7A1,SLC6A4,HTR1A,ELOVL6,SLC18A2,FDFT1,AADAC,ATP1A1,SLC12A1,SLC12A5,ELANE,GAPDH,OPRM1,CAT,SLC10A2,CHRNA7,DPP7,GLTP,F2,MMP12,PNLIP

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
1 124-13-0 ADGRE2 Homo sapiens caprylic aldehyde results in increased expression of ADGRE2 mRNA increases^expression 25014914
2 124-13-0 ADGRE2 Homo sapiens caprylic aldehyde results in increased expression of ADGRE2 mRNA increases^expression 25014914
3 124-13-0 ALDH3B1 Homo sapiens caprylic aldehyde binds to ALDH3B1 protein affects^binding 20699116
4 124-13-0 ALDH3B1 Homo sapiens caprylic aldehyde binds to ALDH3B1 protein affects^binding 20699116
5 124-13-0 B3GALT4 Homo sapiens caprylic aldehyde results in decreased expression of B3GALT4 mRNA decreases^expression 25014914
6 124-13-0 B3GALT4 Homo sapiens caprylic aldehyde results in decreased expression of B3GALT4 mRNA decreases^expression 25014914
7 124-13-0 CA9 Homo sapiens caprylic aldehyde results in decreased expression of CA9 mRNA decreases^expression 25014914
8 124-13-0 CA9 Homo sapiens caprylic aldehyde results in decreased expression of CA9 mRNA decreases^expression 25014914
9 124-13-0 CEMIP Homo sapiens caprylic aldehyde results in increased expression of CEMIP mRNA increases^expression 25014914
10 124-13-0 CEMIP Homo sapiens caprylic aldehyde results in increased expression of CEMIP mRNA increases^expression 25014914
11 124-13-0 CYP1A1 Homo sapiens caprylic aldehyde results in increased expression of CYP1A1 mRNA increases^expression 25014914
12 124-13-0 CYP1A1 Homo sapiens caprylic aldehyde results in increased expression of CYP1A1 mRNA increases^expression 25014914
13 124-13-0 DHRS9 Homo sapiens caprylic aldehyde results in increased expression of DHRS9 mRNA increases^expression 25014914
14 124-13-0 DHRS9 Homo sapiens caprylic aldehyde results in increased expression of DHRS9 mRNA increases^expression 25014914
15 124-13-0 SBSN Homo sapiens caprylic aldehyde results in increased expression of SBSN mRNA increases^expression 25014914
16 124-13-0 SBSN Homo sapiens caprylic aldehyde results in increased expression of SBSN mRNA increases^expression 25014914
17 124-13-0 SLC39A5 Homo sapiens caprylic aldehyde results in decreased expression of SLC39A5 mRNA decreases^expression 25014914
18 124-13-0 SLC39A5 Homo sapiens caprylic aldehyde 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)
1 124-13-0 Octanal

Compound Image


2D Structure

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