3-Methyl-2-phenylbutyraldehyde
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 3-Methyl-2-phenylbutyraldehyde |
| CAS number | 2439-44-3 |
| COE number | 135 |
| JECFA number | 1463 |
| Flavouring type | substances |
| FL No. | 05.097 |
| 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 | 12255414 |
| IUPAC Name | 3-methyl-2-phenylbutanal |
| InChI | InChI=1S/C11H14O/c1-9(2)11(8-12)10-6-4-3-5-7-10/h3-9,11H,1-2H3 |
| InChI Key | UKEXEDXJYSMZGZ-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C(C=O)C1=CC=CC=C1 |
| Molecular Formula | C11H14O |
| Wikipedia | 3-methyl-2-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 | 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 F R C A I A A g g A A I i A c I i M C O g 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 | 2.7 |
| 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+ | 0.9764 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.9159 |
| P-glycoprotein Substrate | Non-substrate | 0.7355 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9630 |
| Non-inhibitor | 0.9885 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8928 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6056 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7979 |
| CYP450 2D6 Substrate | Non-substrate | 0.9302 |
| CYP450 3A4 Substrate | Non-substrate | 0.7208 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6787 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9463 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9524 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9654 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9754 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8922 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9629 |
| Non-inhibitor | 0.9653 | |
| AMES Toxicity | Non AMES toxic | 0.9811 |
| Carcinogens | Non-carcinogens | 0.5102 |
| Fish Toxicity | High FHMT | 0.8743 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9964 |
| Honey Bee Toxicity | High HBT | 0.7142 |
| Biodegradation | Ready biodegradable | 0.5867 |
| Acute Oral Toxicity | III | 0.9307 |
| Carcinogenicity (Three-class) | Non-required | 0.7273 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2067 | LogS |
| Caco-2 Permeability | 2.0495 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9009 | LD50, mol/kg |
| Fish Toxicity | 0.9455 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5448 | 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 | Phenylpropane - Phenylacetaldehyde - 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