Relevant Data

Food Additives Approved in the United States


General Information

Chemical Names: (E)-2-OCT-2-ENYLCYCLOPENTANONE
CAS number: 65737-52-2
JECFA number: 1116
FEMA number: 3889
Functional Class: Flavouring Agent
FLAVOURING_AGENT

From apps.who.int


Evaluations

Evaluation year: 2002
ADI: No safety concern at current levels of intake when used as a flavouring agent
Report: TRS 913-JECFA 59/95
Tox Monograph: FAS 50-JECFA 59/331
Specification: COMPENDIUM ADDENDUM 10/FNP 52 Add.10/72

From apps.who.int


Computed Descriptors

Download SDF
2D Structure
CID5367848
IUPAC Name2-[(E)-oct-2-enyl]cyclopentan-1-one
InChIInChI=1S/C13H22O/c1-2-3-4-5-6-7-9-12-10-8-11-13(12)14/h6-7,12H,2-5,8-11H2,1H3/b7-6+
InChI KeyQHEUOYOHVATZEB-VOTSOKGWSA-N
Canonical SMILESCCCCCC=CCC1CCCC1=O
Molecular FormulaC13H22O
Wikipedia(E)-2-(2-octenyl)cyclopentanone

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight194.318
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Complexity193.0
CACTVS Substructure Key Fingerprint A A A D c e B w I A A A A A A A A A A A A A A A A A A A A Y 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 D Q S A g A A C A A A A A A C I A K B S A A A A A A A g A A A I C A E A A A g A A B I A A Q A A A A A A g A A I A A M I i A C O 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 Area17.1
Monoisotopic Mass194.167
Exact Mass194.167
XLogP3None
XLogP3-AA3.8
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count14
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9866
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8347
P-glycoprotein SubstrateNon-substrate0.6403
P-glycoprotein InhibitorNon-inhibitor0.6292
Non-inhibitor0.8729
Renal Organic Cation TransporterNon-inhibitor0.8099
Distribution
Subcellular localizationMitochondria0.4050
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8072
CYP450 2D6 SubstrateNon-substrate0.8444
CYP450 3A4 SubstrateNon-substrate0.5596
CYP450 1A2 InhibitorNon-inhibitor0.5283
CYP450 2C9 InhibitorNon-inhibitor0.9150
CYP450 2D6 InhibitorNon-inhibitor0.9347
CYP450 2C19 InhibitorNon-inhibitor0.8716
CYP450 3A4 InhibitorNon-inhibitor0.9751
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8061
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.6521
Non-inhibitor0.8353
AMES ToxicityNon AMES toxic0.9208
CarcinogensNon-carcinogens0.7900
Fish ToxicityHigh FHMT0.9471
Tetrahymena Pyriformis ToxicityHigh TPT0.9912
Honey Bee ToxicityHigh HBT0.7735
BiodegradationNot ready biodegradable0.6184
Acute Oral ToxicityIII0.7979
Carcinogenicity (Three-class)Non-required0.6571

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.7026LogS
Caco-2 Permeability1.4612LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.6093LD50, mol/kg
Fish Toxicity0.4328pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.3313pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds
SubclassCarbonyl compounds
Intermediate Tree NodesKetones
Direct ParentCyclic ketones
Alternative Parents
Molecular FrameworkAliphatic homomonocyclic compounds
SubstituentsCyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.

From ClassyFire