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 ID 454
Molecular Weight (g/mol) 128.212
Molecular Formula C8H16O
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 1
Rotatable Bond Count 6
IUPAC Name octanal
Canonical SMILES CCCCCCCC=O
PUBCHEM IUPAC INCHIKEY NUJGJRNETVAIRJ-UHFFFAOYSA-N
Solubility Level 3
Vapour Pressure 0.055

Absorption and Metabolism information

XLOGP3 AA 2.7
CACTVS TPSA 17.1
BBB Level 1
Absorption Level 0
EXT PPB#Prediction 1
AlogP98 2.765
EXT CYP2D6#Prediction 0

Toxicological Information

Mouse Female FDA Non-Carcinogen
Mouse Male FDA Multi-Carcinogen
Rat Female FDA Non-Carcinogen
Rat Male FDA Non-Carcinogen
Ames Prediction Non-Mutagen
Developmental / Reproductive Toxicity Non-Toxic
Rat Oral LD50 3.0043 g/kg_body_weight
Ocular Irritancy None
Hepatotoxic#Prediction 0
Effected Human Genes CYP4A22,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 Prediction Degradable

Hazard(s) Identification

Physical hazards not classified
Health hazards Moderate
Environmental hazards not classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteractionInteraction Actions PubMed Id
1124-13-0ADGRE2Homo sapienscaprylic aldehyde results in increased expression of ADGRE2 mRNA increases^expression 25014914
2124-13-0ALDH3B1Homo sapienscaprylic aldehyde binds to ALDH3B1 protein affects^binding 20699116
3124-13-0B3GALT4Homo sapienscaprylic aldehyde results in decreased expression of B3GALT4 mRNA decreases^expression 25014914
4124-13-0CA9Homo sapienscaprylic aldehyde results in decreased expression of CA9 mRNA decreases^expression 25014914
5124-13-0CEMIPHomo sapienscaprylic aldehyde results in increased expression of CEMIP mRNA increases^expression 25014914
6124-13-0CYP1A1Homo sapienscaprylic aldehyde results in increased expression of CYP1A1 mRNA increases^expression 25014914
7124-13-0DHRS9Homo sapienscaprylic aldehyde results in increased expression of DHRS9 mRNA increases^expression 25014914
8124-13-0SBSNHomo sapienscaprylic aldehyde results in increased expression of SBSN mRNA increases^expression 25014914
9124-13-0SLC39A5Homo sapienscaprylic aldehyde results in decreased expression of SLC39A5 mRNA decreases^expression 25014914
10124-13-0ADGRE2Homo sapienscaprylic aldehyde results in increased expression of ADGRE2 mRNA increases^expression 25014914
11124-13-0ALDH3B1Homo sapienscaprylic aldehyde binds to ALDH3B1 protein affects^binding 20699116
12124-13-0B3GALT4Homo sapienscaprylic aldehyde results in decreased expression of B3GALT4 mRNA decreases^expression 25014914
13124-13-0CA9Homo sapienscaprylic aldehyde results in decreased expression of CA9 mRNA decreases^expression 25014914
14124-13-0CEMIPHomo sapienscaprylic aldehyde results in increased expression of CEMIP mRNA increases^expression 25014914
15124-13-0CYP1A1Homo sapienscaprylic aldehyde results in increased expression of CYP1A1 mRNA increases^expression 25014914
16124-13-0DHRS9Homo sapienscaprylic aldehyde results in increased expression of DHRS9 mRNA increases^expression 25014914
17124-13-0SBSNHomo sapienscaprylic aldehyde results in increased expression of SBSN mRNA increases^expression 25014914
18124-13-0SLC39A5Homo sapienscaprylic 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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