4-Methylvaleric acid
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 4-Methylvaleric acid |
| CAS number | 646-07-1 |
| COE number | 10150 |
| JECFA number | 264 |
| Flavouring type | substances |
| FL No. | 08.057 |
| 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 | 12587 |
| IUPAC Name | 4-methylpentanoic acid |
| InChI | InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) |
| InChI Key | FGKJLKRYENPLQH-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CCC(=O)O |
| Molecular Formula | C6H12O2 |
| Wikipedia | isocaproate |
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 | 76.6 |
| 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 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 | 116.084 |
| Exact Mass | 116.084 |
| XLogP3 | None |
| XLogP3-AA | 1.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9723 |
| Human Intestinal Absorption | HIA+ | 0.9869 |
| Caco-2 Permeability | Caco2+ | 0.7385 |
| P-glycoprotein Substrate | Non-substrate | 0.7084 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9667 |
| Non-inhibitor | 0.9804 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9418 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6676 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7952 |
| CYP450 2D6 Substrate | Non-substrate | 0.8902 |
| CYP450 3A4 Substrate | Non-substrate | 0.6606 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6446 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9498 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9577 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9718 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9819 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9896 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9745 |
| Non-inhibitor | 0.9691 | |
| AMES Toxicity | Non AMES toxic | 0.9776 |
| Carcinogens | Non-carcinogens | 0.6022 |
| Fish Toxicity | High FHMT | 0.8212 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9386 |
| Honey Bee Toxicity | High HBT | 0.7119 |
| Biodegradation | Ready biodegradable | 0.9276 |
| Acute Oral Toxicity | III | 0.8057 |
| Carcinogenicity (Three-class) | Non-required | 0.7758 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2366 | LogS |
| Caco-2 Permeability | 1.4302 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7842 | LD50, mol/kg |
| Fish Toxicity | 2.5027 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1446 | 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