Relevant Data

Food Additives Approved in the United States


General Information

Synonyms: ALLYLACETIC ACID METHYL ESTER, METHYL ALLYLACETATE
CAS number: 818-57-5
JECFA number: 1616
FEMA number: 4353
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

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2D Structure
CID543664
IUPAC Namemethyl pent-4-enoate
InChIInChI=1S/C6H10O2/c1-3-4-5-6(7)8-2/h3H,1,4-5H2,2H3
InChI KeySHCSFZHSNSGTOP-UHFFFAOYSA-N
Canonical SMILESCOC(=O)CCC=C
Molecular FormulaC6H10O2
Wikipediamethyl 4-pentenoate

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight114.144
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Complexity86.5
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 A A A A C A C A g A I C C A A A B A C I A C D S C A A A A A A g A A A I A A E A A A g A A B A A A Q A A A A A E g 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 = =
Topological Polar Surface Area26.3
Monoisotopic Mass114.068
Exact Mass114.068
XLogP3None
XLogP3-AA1.2
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count8
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9846
Human Intestinal AbsorptionHIA+0.9456
Caco-2 PermeabilityCaco2+0.7235
P-glycoprotein SubstrateNon-substrate0.7570
P-glycoprotein InhibitorNon-inhibitor0.8411
Non-inhibitor0.8798
Renal Organic Cation TransporterNon-inhibitor0.8518
Distribution
Subcellular localizationPlasma membrane0.4117
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8024
CYP450 2D6 SubstrateNon-substrate0.8928
CYP450 3A4 SubstrateNon-substrate0.6368
CYP450 1A2 InhibitorNon-inhibitor0.7282
CYP450 2C9 InhibitorNon-inhibitor0.9551
CYP450 2D6 InhibitorNon-inhibitor0.9670
CYP450 2C19 InhibitorNon-inhibitor0.9228
CYP450 3A4 InhibitorNon-inhibitor0.9589
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9198
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8959
Non-inhibitor0.9672
AMES ToxicityNon AMES toxic0.9040
CarcinogensNon-carcinogens0.5594
Fish ToxicityHigh FHMT0.8836
Tetrahymena Pyriformis ToxicityHigh TPT0.6690
Honey Bee ToxicityHigh HBT0.8062
BiodegradationReady biodegradable0.8027
Acute Oral ToxicityIII0.6649
Carcinogenicity (Three-class)Non-required0.6766

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-1.9455LogS
Caco-2 Permeability1.2914LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.5182LD50, mol/kg
Fish Toxicity0.7164pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.4190pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassFatty Acyls
SubclassFatty acid esters
Intermediate Tree NodesNot available
Direct ParentFatty acid methyl esters
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsFatty acid methyl ester - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

From ClassyFire