5-METHYL-2-PHENYL-2-HEXENAL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | COCAL |
| Chemical Names: | 5-METHYL-2-PHENYLHEX-2-ENAL |
| CAS number: | 21834-92-4 |
| COE number: | 10365 |
| JECFA number: | 1472 |
| FEMA number: | 3199 |
| 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 | 5370602 |
| IUPAC Name | (E)-5-methyl-2-phenylhex-2-enal |
| InChI | InChI=1S/C13H16O/c1-11(2)8-9-13(10-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3/b13-9- |
| InChI Key | YURDCJXYOLERLO-LCYFTJDESA-N |
| Canonical SMILES | CC(C)CC=C(C=O)C1=CC=CC=C1 |
| Molecular Formula | C13H16O |
| Wikipedia | (2E)-5-methyl-2-phenyl-hex-2-enal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 188.27 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 197.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 M g I I D K A F R C A I A A g g A A I i Y c I i I C 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 | 188.12 |
| Exact Mass | 188.12 |
| XLogP3 | None |
| XLogP3-AA | 3.4 |
| 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 | 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+ | 0.9460 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8666 |
| P-glycoprotein Substrate | Non-substrate | 0.6129 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7963 |
| Non-inhibitor | 0.9023 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8669 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5019 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8236 |
| CYP450 2D6 Substrate | Non-substrate | 0.8926 |
| CYP450 3A4 Substrate | Non-substrate | 0.6298 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7003 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8236 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8706 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8402 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9123 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5102 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8950 |
| Non-inhibitor | 0.9511 | |
| AMES Toxicity | Non AMES toxic | 0.9555 |
| Carcinogens | Non-carcinogens | 0.5076 |
| Fish Toxicity | High FHMT | 0.9727 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9997 |
| Honey Bee Toxicity | High HBT | 0.8022 |
| Biodegradation | Ready biodegradable | 0.6613 |
| Acute Oral Toxicity | III | 0.7568 |
| Carcinogenicity (Three-class) | Non-required | 0.6116 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0297 | LogS |
| Caco-2 Permeability | 2.0529 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5823 | LD50, mol/kg |
| Fish Toxicity | -0.6674 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8978 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylacetaldehydes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylacetaldehydes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylacetaldehyde - Styrene - Enal - Alpha,beta-unsaturated aldehyde - 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 phenylacetaldehydes. These are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde. |
From ClassyFire