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 |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 124-13-0 | ADGRE2 | Homo sapiens | caprylic aldehyde results in increased expression of ADGRE2 mRNA | increases^expression | 25014914 |
| 2 | 124-13-0 | ALDH3B1 | Homo sapiens | caprylic aldehyde binds to ALDH3B1 protein | affects^binding | 20699116 |
| 3 | 124-13-0 | B3GALT4 | Homo sapiens | caprylic aldehyde results in decreased expression of B3GALT4 mRNA | decreases^expression | 25014914 |
| 4 | 124-13-0 | CA9 | Homo sapiens | caprylic aldehyde results in decreased expression of CA9 mRNA | decreases^expression | 25014914 |
| 5 | 124-13-0 | CEMIP | Homo sapiens | caprylic aldehyde results in increased expression of CEMIP mRNA | increases^expression | 25014914 |
| 6 | 124-13-0 | CYP1A1 | Homo sapiens | caprylic aldehyde results in increased expression of CYP1A1 mRNA | increases^expression | 25014914 |
| 7 | 124-13-0 | DHRS9 | Homo sapiens | caprylic aldehyde results in increased expression of DHRS9 mRNA | increases^expression | 25014914 |
| 8 | 124-13-0 | SBSN | Homo sapiens | caprylic aldehyde results in increased expression of SBSN mRNA | increases^expression | 25014914 |
| 9 | 124-13-0 | SLC39A5 | Homo sapiens | caprylic aldehyde results in decreased expression of SLC39A5 mRNA | decreases^expression | 25014914 |
| 10 | 124-13-0 | ADGRE2 | Homo sapiens | caprylic aldehyde results in increased expression of ADGRE2 mRNA | increases^expression | 25014914 |
| 11 | 124-13-0 | ALDH3B1 | Homo sapiens | caprylic aldehyde binds to ALDH3B1 protein | affects^binding | 20699116 |
| 12 | 124-13-0 | B3GALT4 | Homo sapiens | caprylic aldehyde results in decreased expression of B3GALT4 mRNA | decreases^expression | 25014914 |
| 13 | 124-13-0 | CA9 | Homo sapiens | caprylic aldehyde results in decreased expression of CA9 mRNA | decreases^expression | 25014914 |
| 14 | 124-13-0 | CEMIP | Homo sapiens | caprylic aldehyde results in increased expression of CEMIP mRNA | increases^expression | 25014914 |
| 15 | 124-13-0 | CYP1A1 | Homo sapiens | caprylic aldehyde results in increased expression of CYP1A1 mRNA | increases^expression | 25014914 |
| 16 | 124-13-0 | DHRS9 | Homo sapiens | caprylic aldehyde results in increased expression of DHRS9 mRNA | increases^expression | 25014914 |
| 17 | 124-13-0 | SBSN | Homo sapiens | caprylic aldehyde results in increased expression of SBSN mRNA | increases^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 | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 124-13-0 | Octanal |
Plant Variety and Essential oils
| Serial No. | Plant Name | Variety Name | Essential Oil | Compound Percentage |
|---|---|---|---|---|
| 1 | Chamomile, German chamomile, Gule-babuna | Vallary | Chamomilla recutita Vallary essential oil | |
| 2 | Starflower | Borago officinalis essential oil | ||
| 3 | Oliveria | Oliveria decumbens essential oil | ||
| 4 | Water dropwort | Oenanthe crocata essential oil | ||
| 5 | Water dropwort | Oenanthe crocata essential oil | ||
| 6 | Levisticum officinalis | Levisticum aofficinalis essential oil | ||
| 7 | Snowbell | styrax officinalis essential oil |
Compound Image
2D Structure
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