alpha-Hexylcinnamaldehyde
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | alpha-Hexylcinnamaldehyde |
| CAS number | 101-86-0 |
| COE number | 129 |
| JECFA number | 686 |
| Flavouring type | substances |
| FL No. | 05.041 |
| 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 | 7585 |
| IUPAC Name | 2-benzylideneoctanal |
| InChI | InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3 |
| InChI Key | GUUHFMWKWLOQMM-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCC(=CC1=CC=CC=C1)C=O |
| Molecular Formula | C15H20O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 216.324 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 7 |
| Complexity | 212.0 |
| 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 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 | 216.151 |
| Exact Mass | 216.151 |
| XLogP3 | None |
| XLogP3-AA | 4.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9429 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8325 |
| P-glycoprotein Substrate | Substrate | 0.5370 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7700 |
| Non-inhibitor | 0.7122 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7888 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5223 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8216 |
| CYP450 2D6 Substrate | Non-substrate | 0.8583 |
| CYP450 3A4 Substrate | Non-substrate | 0.6648 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6095 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9002 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9303 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8512 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9373 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6232 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6151 |
| Non-inhibitor | 0.8182 | |
| AMES Toxicity | Non AMES toxic | 0.9195 |
| Carcinogens | Non-carcinogens | 0.7223 |
| Fish Toxicity | High FHMT | 0.9917 |
| Tetrahymena Pyriformis Toxicity | High TPT | 1.0000 |
| Honey Bee Toxicity | High HBT | 0.7289 |
| Biodegradation | Ready biodegradable | 0.7514 |
| Acute Oral Toxicity | III | 0.8497 |
| Carcinogenicity (Three-class) | Non-required | 0.5831 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7446 | LogS |
| Caco-2 Permeability | 1.7281 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6126 | LD50, mol/kg |
| Fish Toxicity | -0.8886 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.9389 | 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