trans-4-OCTENOIC ACID
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 18776-92-6 |
| JECFA number: | 1629 |
| FEMA number: | 4357 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2007 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 947-JECFA68/ |
| Tox Monograph: | FAS 59-JECFA68/ |
| Specification: | FAO JECFA Monographs 4- JECFA 68/ . N |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6433715 |
| IUPAC Name | (E)-oct-4-enoic acid |
| InChI | InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h4-5H,2-3,6-7H2,1H3,(H,9,10)/b5-4+ |
| InChI Key | PFHBCQFBHMBAMC-SNAWJCMRSA-N |
| Canonical SMILES | CCCC=CCCC(=O)O |
| Molecular Formula | C8H14O2 |
| Wikipedia | (4E)-4-octenoic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 142.198 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 116.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M 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 C A A A C A C A g A A C C A A A A g C I A C D S C A A A A A A g A A A I C A E A A A g A A B A A A Q A A Q A A E g A A I A A 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 = = |
| Topological Polar Surface Area | 37.3 |
| Monoisotopic Mass | 142.099 |
| Exact Mass | 142.099 |
| XLogP3 | None |
| XLogP3-AA | 2.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9302 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7886 |
| P-glycoprotein Substrate | Non-substrate | 0.6930 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9386 |
| Non-inhibitor | 0.9230 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9487 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.7526 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7989 |
| CYP450 2D6 Substrate | Non-substrate | 0.9071 |
| CYP450 3A4 Substrate | Non-substrate | 0.7389 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7216 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8961 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9572 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9549 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9428 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9616 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8805 |
| Non-inhibitor | 0.9559 | |
| AMES Toxicity | Non AMES toxic | 0.8505 |
| Carcinogens | Non-carcinogens | 0.6084 |
| Fish Toxicity | High FHMT | 0.9423 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9975 |
| Honey Bee Toxicity | High HBT | 0.7424 |
| Biodegradation | Ready biodegradable | 0.8771 |
| Acute Oral Toxicity | IV | 0.4632 |
| Carcinogenicity (Three-class) | Non-required | 0.6491 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8379 | LogS |
| Caco-2 Permeability | 1.4032 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6730 | LD50, mol/kg |
| Fish Toxicity | 1.7379 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1743 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acids and conjugates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Medium-chain fatty acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Medium-chain fatty acid - Unsaturated fatty acid - Straight chain fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
From ClassyFire