3-(4-Methoxyphenyl)-2-methylprop-2-enal
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 3-(4-Methoxyphenyl)-2-methylprop-2-enal |
| CAS number | 65405-67-6 |
| COE number | 584 |
| JECFA number | 689 |
| Flavouring type | substances |
| FL No. | 05.051 |
| 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 | 5388696 |
| IUPAC Name | (E)-3-(4-methoxyphenyl)-2-methylprop-2-enal |
| InChI | InChI=1S/C11H12O2/c1-9(8-12)7-10-3-5-11(13-2)6-4-10/h3-8H,1-2H3/b9-7+ |
| InChI Key | BNBBFUJNMYQYLA-VQHVLOKHSA-N |
| Canonical SMILES | CC(=CC1=CC=C(C=C1)OC)C=O |
| Molecular Formula | C11H12O2 |
| Wikipedia | (E)-p-methoxy-α-methylcinnamaldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 176.215 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 188.0 |
| 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 g m A I y B o A A B A C I A i h S g A A C C A A g I A A I i A E G C M g M J i K E M R q A M C A k w B E I q Y e A w A A O I A A A A A A A A A B 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 | 176.084 |
| Exact Mass | 176.084 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.6291 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8902 |
| P-glycoprotein Substrate | Non-substrate | 0.6449 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6333 |
| Non-inhibitor | 0.9098 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8302 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8497 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8365 |
| CYP450 2D6 Substrate | Non-substrate | 0.8514 |
| CYP450 3A4 Substrate | Non-substrate | 0.5197 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7194 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9362 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9404 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5485 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7246 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5855 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8271 |
| Non-inhibitor | 0.9526 | |
| AMES Toxicity | Non AMES toxic | 0.9545 |
| Carcinogens | Non-carcinogens | 0.7703 |
| Fish Toxicity | High FHMT | 0.7897 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9793 |
| Honey Bee Toxicity | High HBT | 0.9187 |
| Biodegradation | Ready biodegradable | 0.8681 |
| Acute Oral Toxicity | III | 0.8772 |
| Carcinogenicity (Three-class) | Non-required | 0.6196 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9097 | LogS |
| Caco-2 Permeability | 1.8860 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8063 | LD50, mol/kg |
| Fish Toxicity | 0.9382 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6515 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Cinnamaldehydes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cinnamaldehydes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Cinnamaldehyde - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Alpha,beta-unsaturated aldehyde - Enal - Ether - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aldehyde - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. |
From ClassyFire