Isopentyl pyruvate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Isopentyl pyruvate |
| CAS number | 7779-72-8 |
| COE number | 431 |
| JECFA number | 939 |
| Flavouring type | substances |
| FL No. | 09.443 |
| 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 | 537682 |
| IUPAC Name | 3-methylbutyl 2-oxopropanoate |
| InChI | InChI=1S/C8H14O3/c1-6(2)4-5-11-8(10)7(3)9/h6H,4-5H2,1-3H3 |
| InChI Key | LBKWGGFVEDOVEP-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CCOC(=O)C(=O)C |
| Molecular Formula | C8H14O3 |
| Wikipedia | isoamyl pyruvate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 158.197 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 149.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 A A A A D Q S g g A I C C A A A B A 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 A A A A A Q C A A A E A A A A A A A A A A A I 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 | 43.4 |
| Monoisotopic Mass | 158.094 |
| Exact Mass | 158.094 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9796 |
| Human Intestinal Absorption | HIA+ | 0.9779 |
| Caco-2 Permeability | Caco2+ | 0.6421 |
| P-glycoprotein Substrate | Non-substrate | 0.6953 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6701 |
| Non-inhibitor | 0.6264 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8797 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8690 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8541 |
| CYP450 2D6 Substrate | Non-substrate | 0.8815 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7843 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8509 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9562 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9083 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9465 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9244 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9827 |
| Non-inhibitor | 0.9088 | |
| AMES Toxicity | Non AMES toxic | 0.8005 |
| Carcinogens | Carcinogens | 0.5311 |
| Fish Toxicity | High FHMT | 0.5922 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5988 |
| Honey Bee Toxicity | High HBT | 0.7369 |
| Biodegradation | Ready biodegradable | 0.9381 |
| Acute Oral Toxicity | IV | 0.6348 |
| Carcinogenicity (Three-class) | Non-required | 0.5641 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9329 | LogS |
| Caco-2 Permeability | 0.9939 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.0761 | LD50, mol/kg |
| Fish Toxicity | 1.3546 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0666 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Keto acids and derivatives |
| Subclass | Alpha-keto acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alpha-keto acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-keto acid - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. |
From ClassyFire