Relevant Data

Food Additives Approved in the United States:

Food Additives Approved by WHO:


General Information

Chemical name5-Pentyl-3H-furan-2-one
CAS number51352-68-2
JECFA number1989
Flavouring typesubstances
FL No.10.170
MixtureYes
Purity of the named substance at least 95% unless otherwise specified
Reference bodyEFSA

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID10725569
IUPAC Name5-pentyl-3H-furan-2-one
InChIInChI=1S/C9H14O2/c1-2-3-4-5-8-6-7-9(10)11-8/h6H,2-5,7H2,1H3
InChI KeyPGAMJXWVUGDLRA-UHFFFAOYSA-N
Canonical SMILESCCCCCC1=CCC(=O)O1
Molecular FormulaC9H14O2
Wikipedia5-pentyl-3H-furan-2-one

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight154.209
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Complexity170.0
CACTVS Substructure Key Fingerprint A A A D c c B w M A A A A A A A A A A A A A A A A A A A A Q 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 S A g A A C C A A A B A C I A C D S C A A A C A A g I A A A C A E A A A g A A A I A A Q A C A A A E w A A I A A O A Q 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 Mass154.099
Exact Mass154.099
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count11
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+0.9757
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7251
P-glycoprotein SubstrateNon-substrate0.6188
P-glycoprotein InhibitorNon-inhibitor0.7365
Non-inhibitor0.8137
Renal Organic Cation TransporterNon-inhibitor0.8135
Distribution
Subcellular localizationPlasma membrane0.5719
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8034
CYP450 2D6 SubstrateNon-substrate0.8626
CYP450 3A4 SubstrateNon-substrate0.5729
CYP450 1A2 InhibitorInhibitor0.5320
CYP450 2C9 InhibitorNon-inhibitor0.8935
CYP450 2D6 InhibitorNon-inhibitor0.9343
CYP450 2C19 InhibitorNon-inhibitor0.5542
CYP450 3A4 InhibitorNon-inhibitor0.8791
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7321
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.6830
Non-inhibitor0.9086
AMES ToxicityNon AMES toxic0.9583
CarcinogensNon-carcinogens0.8741
Fish ToxicityHigh FHMT0.8726
Tetrahymena Pyriformis ToxicityHigh TPT0.9936
Honey Bee ToxicityHigh HBT0.8100
BiodegradationReady biodegradable0.8312
Acute Oral ToxicityIII0.6109
Carcinogenicity (Three-class)Non-required0.5977

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.6467LogS
Caco-2 Permeability1.1819LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.4315LD50, mol/kg
Fish Toxicity0.8987pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5282pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassDihydrofurans
SubclassFuranones
Intermediate Tree NodesNot available
Direct ParentButenolides
Alternative Parents
Molecular FrameworkAliphatic heteromonocyclic compounds
Substituents2-furanone - Enol ester - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.

From ClassyFire