3-METHYLPENTANOIC ACID
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 3-METHYLVALERIC ACID |
| Chemical Names: | 3-METHYLPENTANOIC ACID |
| CAS number: | 105-43-1 |
| COE number: | 10149 |
| JECFA number: | 262 |
| FEMA number: | 3437 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1997 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 49 |
| Specs Code: | NR |
| Report: | TRS 884-JECFA 49/37 |
| Tox Monograph: | FAS 40-JECFA 49/189 |
| Specification: | COMPENDIUM ADDENDUM 6/FNP 52 Add.6/174 (1998) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7755 |
| IUPAC Name | 3-methylpentanoic acid |
| InChI | InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) |
| InChI Key | IGIDLTISMCAULB-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)CC(=O)O |
| Molecular Formula | C6H12O2 |
| Wikipedia | 3-methylpentanoic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 116.16 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 78.6 |
| 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 C I A A A K 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 | 116.084 |
| Exact Mass | 116.084 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9711 |
| Human Intestinal Absorption | HIA+ | 0.9862 |
| Caco-2 Permeability | Caco2+ | 0.7168 |
| P-glycoprotein Substrate | Non-substrate | 0.7007 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9687 |
| Non-inhibitor | 0.9856 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9572 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5627 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7825 |
| CYP450 2D6 Substrate | Non-substrate | 0.9061 |
| CYP450 3A4 Substrate | Non-substrate | 0.7230 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7859 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9414 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9357 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9525 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9646 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9754 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9844 |
| Non-inhibitor | 0.9645 | |
| AMES Toxicity | Non AMES toxic | 0.9717 |
| Carcinogens | Carcinogens | 0.6391 |
| Fish Toxicity | High FHMT | 0.7892 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8900 |
| Honey Bee Toxicity | High HBT | 0.7360 |
| Biodegradation | Ready biodegradable | 0.7938 |
| Acute Oral Toxicity | III | 0.8684 |
| Carcinogenicity (Three-class) | Non-required | 0.7690 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.2622 | LogS |
| Caco-2 Permeability | 1.3204 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5473 | LD50, mol/kg |
| Fish Toxicity | 2.9362 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3301 | 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 | Branched fatty acids |
| Direct Parent | Methyl-branched fatty acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Methyl-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 methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. |
From ClassyFire