Methyl isobutyrate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Methyl isobutyrate |
| CAS number | 547-63-7 |
| COE number | 287 |
| JECFA number | 185 |
| Flavouring type | substances |
| FL No. | 09.412 |
| 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 | 11039 |
| IUPAC Name | methyl 2-methylpropanoate |
| InChI | InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3 |
| InChI Key | BHIWKHZACMWKOJ-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C(=O)OC |
| Molecular Formula | C5H10O2 |
| Wikipedia | methyl isobutyrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.133 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 66.5 |
| 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 D Q 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 | 102.068 |
| Exact Mass | 102.068 |
| XLogP3 | None |
| XLogP3-AA | 1.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9662 |
| Human Intestinal Absorption | HIA+ | 0.9878 |
| Caco-2 Permeability | Caco2+ | 0.6436 |
| P-glycoprotein Substrate | Non-substrate | 0.8317 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9450 |
| Non-inhibitor | 0.9425 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9385 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7534 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8258 |
| CYP450 2D6 Substrate | Non-substrate | 0.9210 |
| CYP450 3A4 Substrate | Non-substrate | 0.6522 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9256 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9453 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9720 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9671 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9891 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9503 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9847 |
| Non-inhibitor | 0.9781 | |
| AMES Toxicity | Non AMES toxic | 0.8965 |
| Carcinogens | Carcinogens | 0.7012 |
| Fish Toxicity | High FHMT | 0.5913 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9658 |
| Honey Bee Toxicity | High HBT | 0.8888 |
| Biodegradation | Ready biodegradable | 0.7205 |
| Acute Oral Toxicity | III | 0.5468 |
| Carcinogenicity (Three-class) | Non-required | 0.6354 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.1131 | LogS |
| Caco-2 Permeability | 1.4502 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4023 | LD50, mol/kg |
| Fish Toxicity | 2.3756 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.1580 | 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