2-Methyloctanal
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Methyloctanal |
| CAS number | 7786-29-0 |
| COE number | 113 |
| JECFA number | 270 |
| Flavouring type | substances |
| FL No. | 05.024 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24583 |
| IUPAC Name | 2-methyloctanal |
| InChI | InChI=1S/C9H18O/c1-3-4-5-6-7-9(2)8-10/h8-9H,3-7H2,1-2H3 |
| InChI Key | ZKPFRIDJMMOODR-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCC(C)C=O |
| Molecular Formula | C9H18O |
| Wikipedia | 2-methyloctanal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 142.242 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 6 |
| Complexity | 78.8 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A D Q C g g A I C A A A A A A A I A A g Q g A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A A A A A A A A E I i M C M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 142.136 |
| Exact Mass | 142.136 |
| XLogP3 | None |
| XLogP3-AA | 3.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9870 |
| Human Intestinal Absorption | HIA+ | 0.9951 |
| Caco-2 Permeability | Caco2+ | 0.8653 |
| P-glycoprotein Substrate | Non-substrate | 0.6676 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9024 |
| Non-inhibitor | 0.7187 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8910 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3838 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8413 |
| CYP450 2D6 Substrate | Non-substrate | 0.8437 |
| CYP450 3A4 Substrate | Non-substrate | 0.7228 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5096 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9333 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9563 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9695 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9915 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8836 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8689 |
| Non-inhibitor | 0.8471 | |
| AMES Toxicity | Non AMES toxic | 0.9914 |
| Carcinogens | Carcinogens | 0.6229 |
| Fish Toxicity | High FHMT | 0.9350 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9983 |
| Honey Bee Toxicity | High HBT | 0.7191 |
| Biodegradation | Ready biodegradable | 0.7667 |
| Acute Oral Toxicity | III | 0.8615 |
| Carcinogenicity (Three-class) | Non-required | 0.7166 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0515 | LogS |
| Caco-2 Permeability | 1.4104 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5011 | LD50, mol/kg |
| Fish Toxicity | -0.4612 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2864 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Aldehydes |
| Direct Parent | Medium-chain aldehydes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Medium-chain aldehyde - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. |
From ClassyFire