alpha-Pentylcinnamaldehyde
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | alpha-Pentylcinnamaldehyde |
| CAS number | 122-40-7 |
| COE number | 128 |
| JECFA number | 685 |
| Flavouring type | substances |
| FL No. | 05.040 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 31209 |
| IUPAC Name | 2-benzylideneheptanal |
| InChI | InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3 |
| InChI Key | HMKKIXGYKWDQSV-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC(=CC1=CC=CC=C1)C=O |
| Molecular Formula | C14H18O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 202.297 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 6 |
| Complexity | 199.0 |
| 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 A 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 E R C A I A A g g A A I i Y c I i A 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 | 202.136 |
| Exact Mass | 202.136 |
| XLogP3 | None |
| XLogP3-AA | 4.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9525 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8432 |
| P-glycoprotein Substrate | Substrate | 0.5580 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7825 |
| Non-inhibitor | 0.8367 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8117 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4647 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8081 |
| CYP450 2D6 Substrate | Non-substrate | 0.8572 |
| CYP450 3A4 Substrate | Non-substrate | 0.6567 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6696 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8944 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9152 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8144 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9447 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6711 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7043 |
| Non-inhibitor | 0.8371 | |
| AMES Toxicity | Non AMES toxic | 0.9154 |
| Carcinogens | Non-carcinogens | 0.6969 |
| Fish Toxicity | High FHMT | 0.9770 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9999 |
| Honey Bee Toxicity | High HBT | 0.7274 |
| Biodegradation | Ready biodegradable | 0.7562 |
| Acute Oral Toxicity | III | 0.8689 |
| Carcinogenicity (Three-class) | Non-required | 0.5553 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9086 | LogS |
| Caco-2 Permeability | 1.8871 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7034 | LD50, mol/kg |
| Fish Toxicity | 0.0136 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.5533 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Cinnamaldehydes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cinnamaldehydes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Cinnamaldehyde - Benzenoid - Monocyclic benzene moiety - 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 cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. |
From ClassyFire