Relevant Data

Food Additives Approved in the United States

Flavouring Substances Approved by European Union:

  • Pent-2-en-1-ol [show]

General Information

Chemical Names: (Z)-2-PENTEN-1-OL
CAS number: 20273-24-9
JECFA number: 1793
FEMA number: 4305
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 69/85
Tox Monograph: FAS 60-JECFA 69/331
Specification: FAO JECFA Monographs 5/91

From apps.who.int


Computed Descriptors

Download SDF
2D Structure
CID15306
IUPAC Namepent-2-en-1-ol
InChIInChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3
InChI KeyBTSIZIIPFNVMHF-UHFFFAOYSA-N
Canonical SMILESCCC=CCO
Molecular FormulaC5H10O

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight86.134
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Complexity39.2
CACTVS Substructure Key Fingerprint A A A D c c B g 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 A A A A A A A A G g A A C A A A C A C g g A I C A A A A A g C A A C B C A A A A A A A g A A A I C A A A A A g A F A A A A Q A A E A A A A A A I E A 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 Area20.2
Monoisotopic Mass86.073
Exact Mass86.073
XLogP3None
XLogP3-AA0.9
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count6
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9682
Human Intestinal AbsorptionHIA+0.9938
Caco-2 PermeabilityCaco2+0.6770
P-glycoprotein SubstrateNon-substrate0.7189
P-glycoprotein InhibitorNon-inhibitor0.9510
Non-inhibitor0.8847
Renal Organic Cation TransporterNon-inhibitor0.8997
Distribution
Subcellular localizationLysosome0.5591
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7419
CYP450 2D6 SubstrateNon-substrate0.8992
CYP450 3A4 SubstrateNon-substrate0.7455
CYP450 1A2 InhibitorNon-inhibitor0.6559
CYP450 2C9 InhibitorNon-inhibitor0.8891
CYP450 2D6 InhibitorNon-inhibitor0.9421
CYP450 2C19 InhibitorNon-inhibitor0.8931
CYP450 3A4 InhibitorNon-inhibitor0.9388
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7102
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8981
Non-inhibitor0.9079
AMES ToxicityNon AMES toxic0.8886
CarcinogensCarcinogens 0.7006
Fish ToxicityHigh FHMT0.5599
Tetrahymena Pyriformis ToxicityLow TPT0.9230
Honey Bee ToxicityHigh HBT0.7895
BiodegradationReady biodegradable0.6261
Acute Oral ToxicityIII0.7636
Carcinogenicity (Three-class)Non-required0.5329

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-0.5680LogS
Caco-2 Permeability1.2931LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.5502LD50, mol/kg
Fish Toxicity2.8296pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.9853pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds
SubclassAlcohols and polyols
Intermediate Tree NodesNot available
Direct ParentPrimary alcohols
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsHydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).

From ClassyFire