Ethyl 3-methylcrotonate
General Information
| Chemical name | Ethyl 3-methylcrotonate |
| CAS number | 638-10-8 |
| COE number | 10610 |
| Flavouring type | substances |
| FL No. | 09.365 |
| 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 | 12516 |
| IUPAC Name | ethyl 3-methylbut-2-enoate |
| InChI | InChI=1S/C7H12O2/c1-4-9-7(8)5-6(2)3/h5H,4H2,1-3H3 |
| InChI Key | UTXVCHVLDOLVPC-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C=C(C)C |
| Molecular Formula | C7H12O2 |
| Wikipedia | ethyl 3-methylcrotonate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 128.171 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 121.0 |
| 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 g 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 A A A E A A B A A A I Q A C E A A A A A A A I Q 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 | 128.084 |
| Exact Mass | 128.084 |
| XLogP3 | None |
| XLogP3-AA | 1.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.8837 |
| Human Intestinal Absorption | HIA+ | 0.9973 |
| Caco-2 Permeability | Caco2+ | 0.6793 |
| P-glycoprotein Substrate | Non-substrate | 0.7148 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7650 |
| Non-inhibitor | 0.8874 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9179 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7065 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8699 |
| CYP450 2D6 Substrate | Non-substrate | 0.9078 |
| CYP450 3A4 Substrate | Non-substrate | 0.5576 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8451 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8900 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9378 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9117 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9633 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5661 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9657 |
| Non-inhibitor | 0.9603 | |
| AMES Toxicity | Non AMES toxic | 0.8902 |
| Carcinogens | Carcinogens | 0.7516 |
| Fish Toxicity | High FHMT | 0.7678 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8900 |
| Honey Bee Toxicity | High HBT | 0.9136 |
| Biodegradation | Ready biodegradable | 0.9220 |
| Acute Oral Toxicity | III | 0.6260 |
| Carcinogenicity (Three-class) | Non-required | 0.4958 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2183 | LogS |
| Caco-2 Permeability | 1.3851 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2437 | LD50, mol/kg |
| Fish Toxicity | 1.1880 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6094 | 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 - 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