BENZYL 2,3-DIMETHYLCROTONATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | BENZYL 2,3-DIMETHYLCROTONATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 7492-69-5 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61402 |
| IUPAC Name | benzyl 2,3-dimethylbut-2-enoate |
| InChI | InChI=1S/C13H16O2/c1-10(2)11(3)13(14)15-9-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3 |
| InChI Key | LHDWSNQMWAZQPX-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C(C)C(=O)OCC1=CC=CC=C1)C |
| Molecular Formula | C13H16O2 |
| Wikipedia | benzyl 2,3-dimethylcrotonate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 204.269 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 243.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 w A A A A A A A A A A A B A A A A G g A A A A A A D A C g m A I y C I A A B A C I A i D S C A A C A A A g A A A I i A E A C M g I J i K A M R i C M A A k w A E I q Q e A w C A O 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 | 204.115 |
| Exact Mass | 204.115 |
| XLogP3 | None |
| XLogP3-AA | 3.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9201 |
| Human Intestinal Absorption | HIA+ | 0.9961 |
| Caco-2 Permeability | Caco2+ | 0.7907 |
| P-glycoprotein Substrate | Non-substrate | 0.6680 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7523 |
| Non-inhibitor | 0.8065 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8384 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7717 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8445 |
| CYP450 2D6 Substrate | Non-substrate | 0.9021 |
| CYP450 3A4 Substrate | Non-substrate | 0.5000 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6873 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8483 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9240 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8387 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9250 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6458 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9430 |
| Non-inhibitor | 0.9254 | |
| AMES Toxicity | Non AMES toxic | 0.9075 |
| Carcinogens | Carcinogens | 0.5124 |
| Fish Toxicity | High FHMT | 0.9030 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9991 |
| Honey Bee Toxicity | High HBT | 0.8664 |
| Biodegradation | Ready biodegradable | 0.8635 |
| Acute Oral Toxicity | III | 0.9187 |
| Carcinogenicity (Three-class) | Non-required | 0.5881 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.8333 | LogS |
| Caco-2 Permeability | 1.6876 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7585 | LD50, mol/kg |
| Fish Toxicity | 0.4713 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8088 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzyloxycarbonyls |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzyloxycarbonyls |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzyloxycarbonyl - Fatty acid ester - Fatty acyl - 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 - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. |
From ClassyFire