BUTYL β-(METHYLTHIO)ACRYLATE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 77105-53-4 |
| JECFA number: | 1921 |
| FEMA number: | 4571 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/124 |
| Tox Monograph: | FAS 64-JECFA 73/255 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 71587283 |
| IUPAC Name | butyl (E)-3-methylsulfanylprop-2-enoate |
| InChI | InChI=1S/C8H14O2S/c1-3-4-6-10-8(9)5-7-11-2/h5,7H,3-4,6H2,1-2H3/b7-5+ |
| InChI Key | OMQHWYJQYZPKPJ-FNORWQNLSA-N |
| Canonical SMILES | CCCCOC(=O)C=CSC |
| Molecular Formula | C8H14O2S |
| Wikipedia | butyl β-(methylthio)acrylate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 174.258 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 132.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M A B 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 Q A A A A A C A C k w A K C C A A A B A i I A C D S C A A A A A A A A A A I A A A A A E A A B A A A I A A C A A A E A A A A I I 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 | 51.6 |
| Monoisotopic Mass | 174.071 |
| Exact Mass | 174.071 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9839 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7600 |
| P-glycoprotein Substrate | Non-substrate | 0.7431 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8826 |
| Non-inhibitor | 0.9331 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8856 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4507 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8351 |
| CYP450 2D6 Substrate | Non-substrate | 0.8717 |
| CYP450 3A4 Substrate | Non-substrate | 0.6145 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5571 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9309 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9482 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8815 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9664 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8149 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9592 |
| Non-inhibitor | 0.9566 | |
| AMES Toxicity | Non AMES toxic | 0.8067 |
| Carcinogens | Carcinogens | 0.5000 |
| Fish Toxicity | High FHMT | 0.8628 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9399 |
| Honey Bee Toxicity | High HBT | 0.8452 |
| Biodegradation | Ready biodegradable | 0.7078 |
| Acute Oral Toxicity | III | 0.8362 |
| Carcinogenicity (Three-class) | Non-required | 0.6728 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4900 | LogS |
| Caco-2 Permeability | 1.5761 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0194 | LD50, mol/kg |
| Fish Toxicity | 1.2509 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4112 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Vinylogous thioesters |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Vinylogous thioesters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Vinylogous thioester - Acrylic acid or derivatives - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Thioenolether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as vinylogous thioesters. These are organic compounds containing a thioester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety. |
From ClassyFire