ALLYL CROTONATE
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ALLYL CROTONATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 20474-93-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5354763 |
| IUPAC Name | prop-2-enyl (E)-but-2-enoate |
| InChI | InChI=1S/C7H10O2/c1-3-5-7(8)9-6-4-2/h3-5H,2,6H2,1H3/b5-3+ |
| InChI Key | WNJBUWVXSNLWEQ-HWKANZROSA-N |
| Canonical SMILES | CC=CC(=O)OCC=C |
| Molecular Formula | C7H10O2 |
| Wikipedia | allyl crotonate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 126.155 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 125.0 |
| 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 C A C g g A I C C A A A B A C I A C D S C A A A A A A A A A A I 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 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 | 126.068 |
| Exact Mass | 126.068 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| 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 | 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+ | 0.9801 |
| Human Intestinal Absorption | HIA+ | 0.9883 |
| Caco-2 Permeability | Caco2+ | 0.6783 |
| P-glycoprotein Substrate | Non-substrate | 0.8194 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9124 |
| Non-inhibitor | 0.8804 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8876 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6437 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8154 |
| CYP450 2D6 Substrate | Non-substrate | 0.9303 |
| CYP450 3A4 Substrate | Non-substrate | 0.7372 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7396 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9322 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9649 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9094 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9350 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8484 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9546 |
| Non-inhibitor | 0.9833 | |
| AMES Toxicity | Non AMES toxic | 0.8989 |
| Carcinogens | Carcinogens | 0.6619 |
| Fish Toxicity | High FHMT | 0.9134 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8173 |
| Honey Bee Toxicity | High HBT | 0.8516 |
| Biodegradation | Ready biodegradable | 0.8235 |
| Acute Oral Toxicity | II | 0.6031 |
| Carcinogenicity (Three-class) | Non-required | 0.5583 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6131 | LogS |
| Caco-2 Permeability | 1.3256 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3688 | LD50, mol/kg |
| Fish Toxicity | -0.0251 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3560 | 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