3-Methyl-4-phenylbut-3-en-2-one
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 3-Methyl-4-phenylbut-3-en-2-one |
| CAS number | 1901-26-4 |
| COE number | 161 |
| JECFA number | 821 |
| Flavouring type | substances |
| FL No. | 07.027 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5370646 |
| IUPAC Name | (E)-3-methyl-4-phenylbut-3-en-2-one |
| InChI | InChI=1S/C11H12O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-8H,1-2H3/b9-8+ |
| InChI Key | BQJFBHBDOAIIGS-CMDGGOBGSA-N |
| Canonical SMILES | CC(=CC1=CC=CC=C1)C(=O)C |
| Molecular Formula | C11H12O |
| Wikipedia | 3-methyl-4-phenyl-3-buten-2-one |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 160.216 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 185.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 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 A y A I A A A A C I A q B S A A A C A A A g A A A I i A E A A M g I I C K A E R C A I A A g g A A I i Y c A g A 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 | 17.1 |
| Monoisotopic Mass | 160.089 |
| Exact Mass | 160.089 |
| 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 | 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+ | 0.9200 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8963 |
| P-glycoprotein Substrate | Non-substrate | 0.6676 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7880 |
| Non-inhibitor | 0.9652 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8441 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6128 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8394 |
| CYP450 2D6 Substrate | Non-substrate | 0.9340 |
| CYP450 3A4 Substrate | Non-substrate | 0.6562 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5613 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8900 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8875 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6119 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8546 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5743 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8666 |
| Non-inhibitor | 0.9505 | |
| AMES Toxicity | Non AMES toxic | 0.9657 |
| Carcinogens | Non-carcinogens | 0.5287 |
| Fish Toxicity | High FHMT | 0.6611 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9937 |
| Honey Bee Toxicity | High HBT | 0.8292 |
| Biodegradation | Ready biodegradable | 0.8088 |
| Acute Oral Toxicity | III | 0.8351 |
| Carcinogenicity (Three-class) | Non-required | 0.6540 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1212 | LogS |
| Caco-2 Permeability | 2.1070 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6232 | LD50, mol/kg |
| Fish Toxicity | 1.0878 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1710 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alpha-branched alpha,beta-unsaturated-ketone - Monocyclic benzene moiety - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - 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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
From ClassyFire