METHYL VALERATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | METHYL PENTANOATE |
| CAS number: | 624-24-8 |
| COE number: | 588 |
| JECFA number: | 159 |
| FEMA number: | 2752 |
| 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: | N |
| Report: | TRS 884-JECFA 49/52 |
| Tox Monograph: | FAS 40-JECFA 49/297 |
| Specification: | COMPENDIUM ADDENDUM 5/FNP 52 Add.5/222 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 12206 |
| IUPAC Name | methyl pentanoate |
| InChI | InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3 |
| InChI Key | HNBDRPTVWVGKBR-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(=O)OC |
| Molecular Formula | C6H12O2 |
| Wikipedia | methyl valerate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 116.16 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 68.9 |
| 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 A A A A C A C A g A I C C A A A B A 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 A A A E A A A A A A C 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 A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 116.084 |
| Exact Mass | 116.084 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9895 |
| Human Intestinal Absorption | HIA+ | 0.9851 |
| Caco-2 Permeability | Caco2+ | 0.7983 |
| P-glycoprotein Substrate | Non-substrate | 0.7440 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9092 |
| Non-inhibitor | 0.9241 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9022 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5086 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8506 |
| CYP450 2D6 Substrate | Non-substrate | 0.8894 |
| CYP450 3A4 Substrate | Non-substrate | 0.6345 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6332 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9495 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9557 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9467 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9871 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9327 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9510 |
| Non-inhibitor | 0.9371 | |
| AMES Toxicity | Non AMES toxic | 0.9604 |
| Carcinogens | Carcinogens | 0.5680 |
| Fish Toxicity | High FHMT | 0.5269 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8366 |
| Honey Bee Toxicity | High HBT | 0.7767 |
| Biodegradation | Ready biodegradable | 0.9391 |
| Acute Oral Toxicity | III | 0.8509 |
| Carcinogenicity (Three-class) | Non-required | 0.6880 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3849 | LogS |
| Caco-2 Permeability | 1.3904 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2787 | LD50, mol/kg |
| Fish Toxicity | 1.6960 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0712 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid methyl esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid methyl ester - Methyl ester - 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 fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. |
From ClassyFire