3-Methyl-2-oxovaleric acid
Relevant Data
Food Additives Approved by WHO:
General Information
| Chemical name | 3-Methyl-2-oxovaleric acid |
| CAS number | 39748-49-7 |
| COE number | 10146 |
| JECFA number | 632 |
| Flavouring type | substances |
| FL No. | 08.093 |
| 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 | 47 |
| IUPAC Name | 3-methyl-2-oxopentanoic acid |
| InChI | InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) |
| InChI Key | JVQYSWDUAOAHFM-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)C(=O)C(=O)O |
| Molecular Formula | C6H10O3 |
| Wikipedia | 3-methyl-2-oxovalerate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 130.143 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 128.0 |
| 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 S A g A A C C A A A A g A I A I C Q C A I A A A A A A A A A A A F 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 | 54.4 |
| Monoisotopic Mass | 130.063 |
| Exact Mass | 130.063 |
| XLogP3 | None |
| XLogP3-AA | 1.1 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9568 |
| Human Intestinal Absorption | HIA+ | 0.9748 |
| Caco-2 Permeability | Caco2+ | 0.5276 |
| P-glycoprotein Substrate | Non-substrate | 0.7392 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9173 |
| Non-inhibitor | 0.8134 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9548 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8355 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8205 |
| CYP450 2D6 Substrate | Non-substrate | 0.9141 |
| CYP450 3A4 Substrate | Non-substrate | 0.7221 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9422 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8622 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9346 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9415 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9572 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9666 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9900 |
| Non-inhibitor | 0.9654 | |
| AMES Toxicity | Non AMES toxic | 0.9438 |
| Carcinogens | Carcinogens | 0.6170 |
| Fish Toxicity | High FHMT | 0.6067 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6005 |
| Honey Bee Toxicity | High HBT | 0.7031 |
| Biodegradation | Ready biodegradable | 0.8579 |
| Acute Oral Toxicity | III | 0.8550 |
| Carcinogenicity (Three-class) | Non-required | 0.6972 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.0668 | LogS |
| Caco-2 Permeability | 0.8093 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7161 | LD50, mol/kg |
| Fish Toxicity | 2.8318 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3919 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Keto acids and derivatives |
| Subclass | Short-chain keto acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Short-chain keto acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Branched fatty acid - Methyl-branched fatty acid - Short-chain keto acid - Alpha-keto acid - Fatty acyl - Alpha-hydroxy ketone - Ketone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. |
From ClassyFire