2-METHYL-3-TOLYLPROPIONALDEHYDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-METHYL-3-TOLYLPROPIONALDEHYDE |
| FEMA Number | 2748 |
| CAS Reg.No.(or other ID) | 41496-43-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 95594 |
| IUPAC Name | 2-methyl-3-(4-methylphenyl)propanal |
| InChI | InChI=1S/C11H14O/c1-9-3-5-11(6-4-9)7-10(2)8-12/h3-6,8,10H,7H2,1-2H3 |
| InChI Key | SGVBCLGVIOFAFT-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C(C=C1)CC(C)C=O |
| Molecular Formula | C11H14O |
| Wikipedia | 2-methyl-3-(p-tolyl)propanal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 162.232 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 134.0 |
| 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 Q C g m A I y A I A A A A C I A i h S g A A C A A A g A A A I i A E A A I g I I D K A E R C A I A A g g A A I i A c I i M C O Q A A A A A A A A A C 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 | 162.104 |
| Exact Mass | 162.104 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9880 |
| Human Intestinal Absorption | HIA+ | 0.9966 |
| Caco-2 Permeability | Caco2+ | 0.9317 |
| P-glycoprotein Substrate | Non-substrate | 0.7422 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9536 |
| Non-inhibitor | 0.9322 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8854 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5581 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7982 |
| CYP450 2D6 Substrate | Non-substrate | 0.8942 |
| CYP450 3A4 Substrate | Non-substrate | 0.7650 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6534 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9605 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9127 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9412 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9612 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8467 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9253 |
| Non-inhibitor | 0.9601 | |
| AMES Toxicity | Non AMES toxic | 0.9772 |
| Carcinogens | Carcinogens | 0.5138 |
| Fish Toxicity | High FHMT | 0.8948 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9991 |
| Honey Bee Toxicity | High HBT | 0.6965 |
| Biodegradation | Ready biodegradable | 0.5322 |
| Acute Oral Toxicity | III | 0.9165 |
| Carcinogenicity (Three-class) | Non-required | 0.6819 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6525 | LogS |
| Caco-2 Permeability | 2.0531 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7417 | LD50, mol/kg |
| Fish Toxicity | 0.0798 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3555 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylpropanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylpropane - Toluene - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
From ClassyFire