Relevant Data

Food Additives Approved in the United States

Flavouring Substances Approved by European Union:

  • (E)-Pent-2-enoic acid [show]

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
CID638122
IUPAC Name(E)-pent-2-enoic acid
InChIInChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+
InChI KeyYIYBQIKDCADOSF-ONEGZZNKSA-N
Canonical SMILESCCC=CC(=O)O
Molecular FormulaC5H8O2
Wikipedia(2E)-2-pentenoic acid

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight100.117
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Complexity84.1
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 Area37.3
Monoisotopic Mass100.052
Exact Mass100.052
XLogP3None
XLogP3-AA1.0
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count7
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


Food Additives Biosynthesis/Degradation


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9612
Human Intestinal AbsorptionHIA+0.9900
Caco-2 PermeabilityCaco2+0.6628
P-glycoprotein SubstrateNon-substrate0.7804
P-glycoprotein InhibitorNon-inhibitor0.9780
Non-inhibitor0.9574
Renal Organic Cation TransporterNon-inhibitor0.9450
Distribution
Subcellular localizationMitochondria0.4398
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7196
CYP450 2D6 SubstrateNon-substrate0.9413
CYP450 3A4 SubstrateNon-substrate0.7756
CYP450 1A2 InhibitorNon-inhibitor0.8857
CYP450 2C9 InhibitorNon-inhibitor0.8771
CYP450 2D6 InhibitorNon-inhibitor0.9598
CYP450 2C19 InhibitorNon-inhibitor0.9591
CYP450 3A4 InhibitorNon-inhibitor0.9605
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9353
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9615
Non-inhibitor0.9863
AMES ToxicityNon AMES toxic0.8136
CarcinogensCarcinogens 0.6837
Fish ToxicityHigh FHMT0.7724
Tetrahymena Pyriformis ToxicityHigh TPT0.8900
Honey Bee ToxicityHigh HBT0.8138
BiodegradationReady biodegradable0.6713
Acute Oral ToxicityIII0.9291
Carcinogenicity (Three-class)Non-required0.6311

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-0.7629LogS
Caco-2 Permeability1.3458LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.8567LD50, mol/kg
Fish Toxicity2.3022pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.2150pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassFatty Acyls
SubclassFatty acids and conjugates
Intermediate Tree NodesNot available
Direct ParentStraight chain fatty acids
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsUnsaturated 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
DescriptionThis 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