2-Methylheptanoic acid
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Methylheptanoic acid |
| CAS number | 1188-02-9 |
| COE number | 2003 |
| JECFA number | 1212 |
| Flavouring type | substances |
| FL No. | 08.047 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 14475 |
| IUPAC Name | 2-methylheptanoic acid |
| InChI | InChI=1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) |
| InChI Key | NKBWMBRPILTCRD-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC(C)C(=O)O |
| Molecular Formula | C8H16O2 |
| Wikipedia | 2-methylheptanoic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 144.214 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 99.4 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 y G 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 | 37.3 |
| Monoisotopic Mass | 144.115 |
| Exact Mass | 144.115 |
| 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+ | 0.9782 |
| Human Intestinal Absorption | HIA+ | 0.9822 |
| Caco-2 Permeability | Caco2+ | 0.8661 |
| P-glycoprotein Substrate | Non-substrate | 0.6571 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9771 |
| Non-inhibitor | 0.9006 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9259 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5771 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7982 |
| CYP450 2D6 Substrate | Non-substrate | 0.9050 |
| CYP450 3A4 Substrate | Non-substrate | 0.6901 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5466 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8368 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9336 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9431 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9587 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9238 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9635 |
| Non-inhibitor | 0.9235 | |
| AMES Toxicity | Non AMES toxic | 0.9862 |
| Carcinogens | Non-carcinogens | 0.5323 |
| Fish Toxicity | High FHMT | 0.8366 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9881 |
| Honey Bee Toxicity | High HBT | 0.7010 |
| Biodegradation | Ready biodegradable | 0.8494 |
| Acute Oral Toxicity | III | 0.9325 |
| Carcinogenicity (Three-class) | Non-required | 0.6225 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6535 | LogS |
| Caco-2 Permeability | 1.5132 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0536 | LD50, mol/kg |
| Fish Toxicity | 2.2999 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2802 | 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