Methyl acetate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Methyl acetate |
| CAS number | 79-20-9 |
| COE number | 213 |
| JECFA number | 125 |
| Flavouring type | substances |
| FL No. | 09.023 |
| 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 | 6584 |
| IUPAC Name | methyl acetate |
| InChI | InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3 |
| InChI Key | KXKVLQRXCPHEJC-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)OC |
| Molecular Formula | C3H6O2 |
| Wikipedia | methyl acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 74.079 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 40.2 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B 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 A A A A A A A A A A A A A G g A A A A A A A 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 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 A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 74.037 |
| Exact Mass | 74.037 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9763 |
| Human Intestinal Absorption | HIA+ | 0.9849 |
| Caco-2 Permeability | Caco2+ | 0.6598 |
| P-glycoprotein Substrate | Non-substrate | 0.8491 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9673 |
| Non-inhibitor | 0.9590 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9293 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7353 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8367 |
| CYP450 2D6 Substrate | Non-substrate | 0.9395 |
| CYP450 3A4 Substrate | Non-substrate | 0.7354 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8800 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9659 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9735 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9718 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9894 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9571 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9797 |
| Non-inhibitor | 0.9836 | |
| AMES Toxicity | Non AMES toxic | 0.9167 |
| Carcinogens | Carcinogens | 0.6434 |
| Fish Toxicity | Low FHMT | 0.6301 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9337 |
| Honey Bee Toxicity | High HBT | 0.8623 |
| Biodegradation | Ready biodegradable | 0.8724 |
| Acute Oral Toxicity | III | 0.7271 |
| Carcinogenicity (Three-class) | Non-required | 0.6972 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.5826 | LogS |
| Caco-2 Permeability | 1.3951 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2020 | LD50, mol/kg |
| Fish Toxicity | 2.6778 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.4750 | 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