2-Methylhexanoic acid
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Methylhexanoic acid |
| CAS number | 4536-23-6 |
| COE number | 582 |
| JECFA number | 265 |
| Flavouring type | substances |
| FL No. | 08.035 |
| 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 | 20653 |
| IUPAC Name | 2-methylhexanoic acid |
| InChI | InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9) |
| InChI Key | CVKMFSAVYPAZTQ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(C)C(=O)O |
| Molecular Formula | C7H14O2 |
| Wikipedia | 2-methylhexanoic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 130.187 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 88.9 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 A A A A A A A A A A A A A G g A A C A A A D Q C A g A A C C A A A A g A I A A C Q C 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 Q A A E A A A A A A G I S A A 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 | 37.3 |
| Monoisotopic Mass | 130.099 |
| Exact Mass | 130.099 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9830 |
| Human Intestinal Absorption | HIA+ | 0.9811 |
| Caco-2 Permeability | Caco2+ | 0.8482 |
| P-glycoprotein Substrate | Non-substrate | 0.7150 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9773 |
| Non-inhibitor | 0.9127 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9234 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5597 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7939 |
| CYP450 2D6 Substrate | Non-substrate | 0.9060 |
| CYP450 3A4 Substrate | Non-substrate | 0.6847 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5984 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8658 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9388 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9464 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9717 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9443 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9727 |
| Non-inhibitor | 0.9511 | |
| AMES Toxicity | Non AMES toxic | 0.9802 |
| Carcinogens | Non-carcinogens | 0.5156 |
| Fish Toxicity | High FHMT | 0.6856 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9527 |
| Honey Bee Toxicity | High HBT | 0.7136 |
| Biodegradation | Ready biodegradable | 0.9087 |
| Acute Oral Toxicity | III | 0.8859 |
| Carcinogenicity (Three-class) | Non-required | 0.6512 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2096 | LogS |
| Caco-2 Permeability | 1.5540 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8964 | LD50, mol/kg |
| Fish Toxicity | 2.5263 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4322 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acids and conjugates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Medium-chain fatty acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Medium-chain fatty acid - Methyl-branched fatty acid - Branched fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
From ClassyFire