4-(3,4-METHYLENEDIOXYPHENYL)-2-BUTANONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 55418-52-5 |
| JECFA number: | 2048 |
| FEMA number: | 2701 |
| 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 73/101 |
| Tox Monograph: | FAS 64-JECFA 73/157 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62098 |
| IUPAC Name | 4-(1,3-benzodioxol-5-yl)butan-2-one |
| InChI | InChI=1S/C11H12O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h4-6H,2-3,7H2,1H3 |
| InChI Key | TZJLGGWGVLADDN-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)CCC1=CC2=C(C=C1)OCO2 |
| Molecular Formula | C11H12O3 |
| Wikipedia | 4-(3,4-methylenedioxyphenyl)-2-butanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 192.214 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 215.0 |
| 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 S A A A A A w A A A A A A A A A E g B A A A A G g A A A A A A D A S A m A M y D o A A B A C I A q B S A A A C C A A g I A A I i A E G i I g d J j K E M R q g M C I k w B E O q A e I y L C 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 | 35.5 |
| Monoisotopic Mass | 192.079 |
| Exact Mass | 192.079 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9566 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6706 |
| P-glycoprotein Substrate | Non-substrate | 0.6005 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8260 |
| Non-inhibitor | 0.7498 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8024 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7142 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8187 |
| CYP450 2D6 Substrate | Non-substrate | 0.8170 |
| CYP450 3A4 Substrate | Non-substrate | 0.5880 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8599 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6364 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6743 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6148 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6751 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5832 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9396 |
| Non-inhibitor | 0.9479 | |
| AMES Toxicity | Non AMES toxic | 0.9302 |
| Carcinogens | Non-carcinogens | 0.9039 |
| Fish Toxicity | High FHMT | 0.8200 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9793 |
| Honey Bee Toxicity | High HBT | 0.6481 |
| Biodegradation | Ready biodegradable | 0.7916 |
| Acute Oral Toxicity | III | 0.7913 |
| Carcinogenicity (Three-class) | Non-required | 0.4563 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9170 | LogS |
| Caco-2 Permeability | 1.5168 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5780 | LD50, mol/kg |
| Fish Toxicity | 1.0837 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4760 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzodioxoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzodioxoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzodioxole - Benzenoid - Ketone - Oxacycle - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
From ClassyFire