3,4-DIMETHOXY-1-VINYLBENZENE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 3,4-DIMETHOXYSTYRENE, 4-ETHENYL-1,2-DIMETHOXYBENZENE |
| Chemical Names: | 4-ETHENYL-1,2-DIMETHOXYBENZENE |
| CAS number: | 6380-23-0 |
| COE number: | 11228 |
| JECFA number: | 1251 |
| FEMA number: | 3138 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2003 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 922-JECFA 61/86 |
| Tox Monograph: | FAS 52-JECFA 61/335 |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add. 11/115 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61400 |
| IUPAC Name | 4-ethenyl-1,2-dimethoxybenzene |
| InChI | InChI=1S/C10H12O2/c1-4-8-5-6-9(11-2)10(7-8)12-3/h4-7H,1H2,2-3H3 |
| InChI Key | NJXYTXADXSRFTJ-UHFFFAOYSA-N |
| Canonical SMILES | COC1=C(C=C(C=C1)C=C)OC |
| Molecular Formula | C10H12O2 |
| Wikipedia | 3,4-Dimethoxystyrene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 164.204 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 145.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 S A m A I y B o A A B A C A A i B C A A A C C A A g I A A I i A A G i I g N J i K E M R q A M C I k w B E K q A e A w B A O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 18.5 |
| Monoisotopic Mass | 164.084 |
| Exact Mass | 164.084 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9229 |
| Human Intestinal Absorption | HIA+ | 0.9965 |
| Caco-2 Permeability | Caco2+ | 0.8973 |
| P-glycoprotein Substrate | Non-substrate | 0.7074 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5969 |
| Non-inhibitor | 0.9007 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8567 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7656 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8234 |
| CYP450 2D6 Substrate | Non-substrate | 0.7200 |
| CYP450 3A4 Substrate | Non-substrate | 0.5578 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6816 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9373 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9261 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5137 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7926 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5541 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9036 |
| Non-inhibitor | 0.9254 | |
| AMES Toxicity | Non AMES toxic | 0.8785 |
| Carcinogens | Non-carcinogens | 0.8235 |
| Fish Toxicity | High FHMT | 0.9406 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9368 |
| Honey Bee Toxicity | High HBT | 0.8495 |
| Biodegradation | Ready biodegradable | 0.5000 |
| Acute Oral Toxicity | III | 0.9012 |
| Carcinogenicity (Three-class) | Non-required | 0.4806 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7263 | LogS |
| Caco-2 Permeability | 1.8144 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1865 | LD50, mol/kg |
| Fish Toxicity | 1.2159 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5159 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Methoxybenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dimethoxybenzenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Styrene - Phenol ether - Anisole - Alkyl aryl ether - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. |
From ClassyFire