METHYL PROPIONATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | METHYL PROPANOATE |
| CAS number: | 554-12-1 |
| COE number: | 415 |
| JECFA number: | 141 |
| FEMA number: | 2742 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2019 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 87 |
| Specs Code: | R |
| Comments: | Considered for specification only |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11124 |
| IUPAC Name | methyl propanoate |
| InChI | InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3 |
| InChI Key | RJUFJBKOKNCXHH-UHFFFAOYSA-N |
| Canonical SMILES | CCC(=O)OC |
| Molecular Formula | C4H8O2 |
| Wikipedia | methyl propionate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 88.106 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 49.5 |
| 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 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 A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 88.052 |
| Exact Mass | 88.052 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9758 |
| Human Intestinal Absorption | HIA+ | 0.9886 |
| Caco-2 Permeability | Caco2+ | 0.7096 |
| P-glycoprotein Substrate | Non-substrate | 0.7759 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9263 |
| Non-inhibitor | 0.9767 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9248 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6809 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8466 |
| CYP450 2D6 Substrate | Non-substrate | 0.9208 |
| CYP450 3A4 Substrate | Non-substrate | 0.7193 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7906 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9503 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9579 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9525 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9875 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9346 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9733 |
| Non-inhibitor | 0.9735 | |
| AMES Toxicity | Non AMES toxic | 0.9615 |
| Carcinogens | Carcinogens | 0.6839 |
| Fish Toxicity | High FHMT | 0.5969 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8365 |
| Honey Bee Toxicity | High HBT | 0.8414 |
| Biodegradation | Ready biodegradable | 0.8237 |
| Acute Oral Toxicity | IV | 0.6358 |
| Carcinogenicity (Three-class) | Non-required | 0.7204 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.2028 | LogS |
| Caco-2 Permeability | 1.2373 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2774 | LD50, mol/kg |
| Fish Toxicity | 2.4630 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.3552 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Intermediate Tree Nodes | Carboxylic acid esters |
| Direct Parent | Methyl esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Methyl ester - Monocarboxylic acid or derivatives - 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 esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. |
From ClassyFire