2-METHYL-4-PHENYLBUTYRALDEHYDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | 2-METHYL-4-PHENYLBUTYRALDEHYDE |
| CAS number: | 40654-82-8 |
| COE number: | 134 |
| JECFA number: | 1462 |
| FEMA number: | 2737 |
| 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. 12/94 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62911 |
| IUPAC Name | 2-methyl-4-phenylbutanal |
| InChI | InChI=1S/C11H14O/c1-10(9-12)7-8-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3 |
| InChI Key | RLFLIPVJQTWXKR-UHFFFAOYSA-N |
| Canonical SMILES | CC(CCC1=CC=CC=C1)C=O |
| Molecular Formula | C11H14O |
| Wikipedia | 2-methyl-4-phenylbutyraldehyde |
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 | 4 |
| Complexity | 125.0 |
| 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 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 | 162.104 |
| Exact Mass | 162.104 |
| XLogP3 | None |
| XLogP3-AA | 2.5 |
| 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+ | 0.9864 |
| Human Intestinal Absorption | HIA+ | 0.9964 |
| Caco-2 Permeability | Caco2+ | 0.9227 |
| P-glycoprotein Substrate | Non-substrate | 0.6608 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9509 |
| Non-inhibitor | 0.9239 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8075 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4633 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7363 |
| CYP450 2D6 Substrate | Non-substrate | 0.8369 |
| CYP450 3A4 Substrate | Non-substrate | 0.7556 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5365 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9603 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9617 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9085 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9775 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8507 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8435 |
| Non-inhibitor | 0.9518 | |
| AMES Toxicity | Non AMES toxic | 0.9119 |
| Carcinogens | Non-carcinogens | 0.7098 |
| Fish Toxicity | High FHMT | 0.9357 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9978 |
| Honey Bee Toxicity | High HBT | 0.6456 |
| Biodegradation | Ready biodegradable | 0.6281 |
| Acute Oral Toxicity | III | 0.8644 |
| Carcinogenicity (Three-class) | Non-required | 0.6862 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7816 | LogS |
| Caco-2 Permeability | 2.0910 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6837 | LD50, mol/kg |
| Fish Toxicity | 0.1986 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4428 | 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 | 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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
From ClassyFire