(E)-2-PENTENOIC ACID
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | (E)-2-PENTENOIC ACID |
| CAS number: | 13991-37-2 |
| JECFA number: | 1804 |
| FEMA number: | 4193 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 69 |
| Specs Code: | N |
| Report: | RS 952-JECFA 69/87 |
| Tox Monograph: | FAS 60-JECFA 69/331 |
| Specification: | FAO JECFA Monographs 5/93 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 638122 |
| IUPAC Name | (E)-pent-2-enoic acid |
| InChI | InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+ |
| InChI Key | YIYBQIKDCADOSF-ONEGZZNKSA-N |
| Canonical SMILES | CCC=CC(=O)O |
| Molecular Formula | C5H8O2 |
| Wikipedia | (2E)-2-pentenoic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 100.117 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 84.1 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 A A A E g A B A A A A Q A A E A A A A A A I E Y 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 | 100.052 |
| Exact Mass | 100.052 |
| XLogP3 | None |
| XLogP3-AA | 1.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9612 |
| Human Intestinal Absorption | HIA+ | 0.9900 |
| Caco-2 Permeability | Caco2+ | 0.6628 |
| P-glycoprotein Substrate | Non-substrate | 0.7804 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9780 |
| Non-inhibitor | 0.9574 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9450 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4398 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7196 |
| CYP450 2D6 Substrate | Non-substrate | 0.9413 |
| CYP450 3A4 Substrate | Non-substrate | 0.7756 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8857 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8771 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9598 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9591 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9605 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9353 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9615 |
| Non-inhibitor | 0.9863 | |
| AMES Toxicity | Non AMES toxic | 0.8136 |
| Carcinogens | Carcinogens | 0.6837 |
| Fish Toxicity | High FHMT | 0.7724 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8900 |
| Honey Bee Toxicity | High HBT | 0.8138 |
| Biodegradation | Ready biodegradable | 0.6713 |
| Acute Oral Toxicity | III | 0.9291 |
| Carcinogenicity (Three-class) | Non-required | 0.6311 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7629 | LogS |
| Caco-2 Permeability | 1.3458 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8567 | LD50, mol/kg |
| Fish Toxicity | 2.3022 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2150 | 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 | Straight chain fatty acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | 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 straight chain fatty acids. These are fatty acids with a straight aliphatic chain. |
From ClassyFire