Methyl 2-methylcrotonate
General Information
| Chemical name | Methyl 2-methylcrotonate |
| CAS number | 6622-76-0 |
| Flavouring type | substances |
| FL No. | 09.624 |
| 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 | 5323652 |
| IUPAC Name | methyl (E)-2-methylbut-2-enoate |
| InChI | InChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3/b5-4+ |
| InChI Key | YYJWBYNQJLBIGS-SNAWJCMRSA-N |
| Canonical SMILES | CC=C(C)C(=O)OC |
| Molecular Formula | C6H10O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 114.144 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 114.0 |
| 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 A C A g A I C C A A A B A C I A i D S C A A A A A A A A A A A C A E A A E A A B A A A I Q A A E A A A A A A A I Y 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 | 114.068 |
| Exact Mass | 114.068 |
| XLogP3 | None |
| XLogP3-AA | 1.3 |
| 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 | 1 |
| 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+ | 0.8805 |
| Human Intestinal Absorption | HIA+ | 0.9891 |
| Caco-2 Permeability | Caco2+ | 0.6606 |
| P-glycoprotein Substrate | Non-substrate | 0.7823 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8373 |
| Non-inhibitor | 0.8868 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9235 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6288 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8527 |
| CYP450 2D6 Substrate | Non-substrate | 0.9209 |
| CYP450 3A4 Substrate | Non-substrate | 0.6074 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9357 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9456 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9581 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9304 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9654 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7956 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9540 |
| Non-inhibitor | 0.9759 | |
| AMES Toxicity | Non AMES toxic | 0.7384 |
| Carcinogens | Carcinogens | 0.6645 |
| Fish Toxicity | High FHMT | 0.5157 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8113 |
| Honey Bee Toxicity | High HBT | 0.9249 |
| Biodegradation | Ready biodegradable | 0.8444 |
| Acute Oral Toxicity | III | 0.6930 |
| Carcinogenicity (Three-class) | Non-required | 0.6314 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8604 | LogS |
| Caco-2 Permeability | 1.5333 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4140 | LD50, mol/kg |
| Fish Toxicity | 1.4471 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7423 | 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 esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Alpha,beta-unsaturated carboxylic ester - Enoate 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 esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire