9-UNDECENAL
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | ALDEHYDE C-11, UNDECYLENIC ALDEHYDE |
| Chemical Names: | UNDEC-9-EN-1-AL |
| CAS number: | 143-14-6 |
| COE number: | 123 |
| JECFA number: | 329 |
| FEMA number: | 3094 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1998 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 891-JECFA 51/68 |
| Tox Monograph: | FAS 42-JECFA 51/267 |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add.11/96 (2003) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6431148 |
| IUPAC Name | (E)-undec-9-enal |
| InChI | InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2-3,11H,4-10H2,1H3/b3-2+ |
| InChI Key | ZFMUIJVOIVHGCF-NSCUHMNNSA-N |
| Canonical SMILES | CC=CCCCCCCCC=O |
| Molecular Formula | C11H20O |
| Wikipedia | (9E)-9-undecenal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 168.28 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 8 |
| Complexity | 116.0 |
| 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 A A A A A A A A A A A A A A A A A G g A A A A A A C A C g g A I C A A A A A A C I A C h S g A A A A A A g A A A I C A E A A A g A A B I A A Q A A A A A A g A A I A A M I i I C 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 A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 168.151 |
| Exact Mass | 168.151 |
| XLogP3 | None |
| XLogP3-AA | 3.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9844 |
| Human Intestinal Absorption | HIA+ | 0.9906 |
| Caco-2 Permeability | Caco2+ | 0.8312 |
| P-glycoprotein Substrate | Non-substrate | 0.6937 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8833 |
| Non-inhibitor | 0.8503 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8435 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4004 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7680 |
| CYP450 2D6 Substrate | Non-substrate | 0.8659 |
| CYP450 3A4 Substrate | Non-substrate | 0.7018 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5686 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9417 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9749 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9585 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9845 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8642 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7041 |
| Non-inhibitor | 0.9139 | |
| AMES Toxicity | Non AMES toxic | 0.7793 |
| Carcinogens | Non-carcinogens | 0.5152 |
| Fish Toxicity | High FHMT | 0.9210 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9977 |
| Honey Bee Toxicity | High HBT | 0.7511 |
| Biodegradation | Not ready biodegradable | 0.6278 |
| Acute Oral Toxicity | III | 0.7834 |
| Carcinogenicity (Three-class) | Non-required | 0.6914 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6403 | LogS |
| Caco-2 Permeability | 1.2911 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6100 | LD50, mol/kg |
| Fish Toxicity | -0.0550 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9188 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Aldehydes |
| Direct Parent | Medium-chain aldehydes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Medium-chain aldehyde - Alpha-hydrogen aldehyde - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. |
From ClassyFire