Heptanal Acid Details
: IUPAC Name
heptanal
:Chemical Class
:CAS Registry Number
111-71-7
:Description
:Fragrance Type
citrus
Physical and Chemical properties
| PUBCHEM ID | 8130 |
| Molecular Weight (mg/mol) | 114.185 |
| Molecular Formula | C7H14O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| IUPAC Name | heptanal |
| Canonical SMILES | CCCCCCC=O |
| PUBCHEM IUPAC INCHIKEY | FXHGMKSSBGDXIY-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | 0.533 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 17.1 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.309 |
| 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 | 3.10364 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | SLC7A5,SLC7A8,PTGDR,SLC6A14,ADAM17,LCN9,RHO,GRM4,HTR3A,GRM2,OXT,P2RY2,MAOB,CHRM2 |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed 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 | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 111-71-7 | Heptanal Acid |
Plant Variety and Essential oils
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)