ALPHA-BUTYLCINNAMALDEHYDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ALPHA-BUTYLCINNAMALDEHYDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 7492-44-6 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5385520 |
| IUPAC Name | (2E)-2-benzylidenehexanal |
| InChI | InChI=1S/C13H16O/c1-2-3-7-13(11-14)10-12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3/b13-10+ |
| InChI Key | GFBCBQNBXRPRQD-JLHYYAGUSA-N |
| Canonical SMILES | CCCCC(=CC1=CC=CC=C1)C=O |
| Molecular Formula | C13H16O |
| Wikipedia | alpha-butylcinnamaldehyde |
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 | 5 |
| Complexity | 187.0 |
| 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 A 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 |
| 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+ | 0.9396 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8703 |
| P-glycoprotein Substrate | Non-substrate | 0.5110 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8054 |
| Non-inhibitor | 0.8779 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8177 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4648 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7953 |
| CYP450 2D6 Substrate | Non-substrate | 0.8661 |
| CYP450 3A4 Substrate | Non-substrate | 0.6832 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6577 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9038 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9088 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7715 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9357 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6404 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7545 |
| Non-inhibitor | 0.9401 | |
| AMES Toxicity | Non AMES toxic | 0.6216 |
| Carcinogens | Non-carcinogens | 0.6620 |
| Fish Toxicity | High FHMT | 0.9653 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9999 |
| Honey Bee Toxicity | High HBT | 0.7620 |
| Biodegradation | Ready biodegradable | 0.8279 |
| Acute Oral Toxicity | III | 0.8860 |
| Carcinogenicity (Three-class) | Non-required | 0.6153 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6833 | LogS |
| Caco-2 Permeability | 2.0739 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6619 | LD50, mol/kg |
| Fish Toxicity | -0.0401 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2595 | 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