Relevant Data

Food Additives Approved in the United States

Flavouring Substances Approved by European Union:

  • Oct-3-en-2-ol [show]

General Information

Synonyms: METHYL HEXENYL CARBINOL
Chemical Names: OCT-3-EN-2-OL
CAS number: 76649-14-4
JECFA number: 1140
FEMA number: 3602
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 59/102
Tox Monograph: FAS 50-JECFA 59/371
Specification: COMPENDIUM ADDENDUM 10/FNP 52 Add.10/76

From apps.who.int


Computed Descriptors

Download SDF
2D Structure
CID5358336
IUPAC Name(E)-oct-3-en-2-ol
InChIInChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h6-9H,3-5H2,1-2H3/b7-6+
InChI KeyYJJIVDCKSZMHGZ-VOTSOKGWSA-N
Canonical SMILESCCCCC=CC(C)O
Molecular FormulaC8H16O
Wikipedia(3E)-3-octen-2-ol

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight128.215
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Complexity76.6
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 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 B S 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 I A A Q A A E A A A g 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 Mass128.12
Exact Mass128.12
XLogP3None
XLogP3-AA2.3
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count9
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+0.9867
Human Intestinal AbsorptionHIA+0.9906
Caco-2 PermeabilityCaco2+0.8456
P-glycoprotein SubstrateNon-substrate0.6611
P-glycoprotein InhibitorNon-inhibitor0.9249
Non-inhibitor0.7432
Renal Organic Cation TransporterNon-inhibitor0.8899
Distribution
Subcellular localizationLysosome0.3445
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7628
CYP450 2D6 SubstrateNon-substrate0.8633
CYP450 3A4 SubstrateNon-substrate0.6165
CYP450 1A2 InhibitorInhibitor0.5107
CYP450 2C9 InhibitorNon-inhibitor0.9199
CYP450 2D6 InhibitorNon-inhibitor0.9209
CYP450 2C19 InhibitorNon-inhibitor0.8804
CYP450 3A4 InhibitorNon-inhibitor0.9630
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6548
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8703
Non-inhibitor0.8902
AMES ToxicityNon AMES toxic0.8425
CarcinogensCarcinogens 0.6309
Fish ToxicityHigh FHMT0.6721
Tetrahymena Pyriformis ToxicityHigh TPT0.7525
Honey Bee ToxicityHigh HBT0.7992
BiodegradationReady biodegradable0.7351
Acute Oral ToxicityIII0.7261
Carcinogenicity (Three-class)Non-required0.6579

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-1.4112LogS
Caco-2 Permeability1.5102LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.0599LD50, mol/kg
Fish Toxicity1.4657pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0092pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassFatty Acyls
SubclassFatty alcohols
Intermediate Tree NodesNot available
Direct ParentFatty alcohols
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsFatty alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

From ClassyFire