(E)-2-BUTENOIC ACID
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | (E)-CROTONIC ACID |
| Chemical Names: | BUT-2-ENOIC ACID |
| CAS number: | 107-93-7 |
| COE number: | 10080 |
| JECFA number: | 1371 |
| FEMA number: | 3908 |
| 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: | S |
| Report: | RS 952-JECFA 69/151 |
| Tox Monograph: | FAS 60-JECFA 69/628 |
| Specification: | FAO JECFA Monographs 5/136 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 637090 |
| IUPAC Name | (E)-but-2-enoic acid |
| InChI | InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+ |
| InChI Key | LDHQCZJRKDOVOX-NSCUHMNNSA-N |
| Canonical SMILES | CC=CC(=O)O |
| Molecular Formula | C4H6O2 |
| Wikipedia | 2-butenoic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 86.09 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 73.6 |
| CACTVS Substructure Key Fingerprint | A A A D c Y 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 A A A A I C A A A A E A A B A A A A Q A A E A A A A A A A E Y 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 = = |
| Topological Polar Surface Area | 37.3 |
| Monoisotopic Mass | 86.037 |
| Exact Mass | 86.037 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9624 |
| Human Intestinal Absorption | HIA+ | 0.9923 |
| Caco-2 Permeability | Caco2+ | 0.6066 |
| P-glycoprotein Substrate | Non-substrate | 0.8364 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9822 |
| Non-inhibitor | 0.9849 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9473 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4810 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7332 |
| CYP450 2D6 Substrate | Non-substrate | 0.9515 |
| CYP450 3A4 Substrate | Non-substrate | 0.7887 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9227 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9526 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9707 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9816 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9748 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9839 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9700 |
| Non-inhibitor | 0.9893 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Carcinogens | 0.6536 |
| Fish Toxicity | High FHMT | 0.6484 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8311 |
| Honey Bee Toxicity | High HBT | 0.8227 |
| Biodegradation | Ready biodegradable | 0.8123 |
| Acute Oral Toxicity | III | 0.8675 |
| Carcinogenicity (Three-class) | Non-required | 0.7084 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4591 | LogS |
| Caco-2 Permeability | 1.3480 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9038 | LD50, mol/kg |
| Fish Toxicity | 2.0615 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6654 | 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