2-(p-TOLYL)PROPIONALDEHYDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2-(p-METHYLPHENYL)PROPIONALDEHYDE |
| Chemical Names: | 2-(4-METHYLPHENYL)PROPANAL |
| CAS number: | 99-72-9 |
| COE number: | 131 |
| JECFA number: | 1471 |
| FEMA number: | 3078 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2004 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 928-JECFA 63/113 |
| Tox Monograph: | FAS 54-JECFA 63/525 |
| Specification: | COMPENDIUM ADDENDUM 12/FNP 52 Add. 12/95 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 60990 |
| IUPAC Name | 2-(4-methylphenyl)propanal |
| InChI | InChI=1S/C10H12O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-7,9H,1-2H3 |
| InChI Key | JTZWVKUZBNHSSW-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C(C=C1)C(C)C=O |
| Molecular Formula | C10H12O |
| Wikipedia | 2-(p-tolyl)propanal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 148.205 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 123.0 |
| 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 F R C A I A A g g A A I i A c I i M C O w 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 | 148.089 |
| Exact Mass | 148.089 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9804 |
| Human Intestinal Absorption | HIA+ | 0.9969 |
| Caco-2 Permeability | Caco2+ | 0.9349 |
| P-glycoprotein Substrate | Non-substrate | 0.7636 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9697 |
| Non-inhibitor | 0.9877 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8899 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5773 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8005 |
| CYP450 2D6 Substrate | Non-substrate | 0.9402 |
| CYP450 3A4 Substrate | Non-substrate | 0.7672 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7071 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9698 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9511 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9599 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9610 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8883 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9468 |
| Non-inhibitor | 0.9708 | |
| AMES Toxicity | Non AMES toxic | 0.9588 |
| Carcinogens | Non-carcinogens | 0.5086 |
| Fish Toxicity | High FHMT | 0.7402 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9987 |
| Honey Bee Toxicity | High HBT | 0.7127 |
| Biodegradation | Ready biodegradable | 0.5881 |
| Acute Oral Toxicity | III | 0.9399 |
| Carcinogenicity (Three-class) | Non-required | 0.7129 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8421 | LogS |
| Caco-2 Permeability | 2.0865 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6586 | LD50, mol/kg |
| Fish Toxicity | 1.1787 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3197 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aromatic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic monoterpenoid - Aromatic monoterpenoid - P-cymene - Phenylacetaldehyde - Toluene - Benzenoid - Monocyclic benzene moiety - 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 aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
From ClassyFire