CYCLOIONONE (CHEM005254)

Record Information
Version1.0
Creation Date2016-05-19 01:59:46 UTC
Update Date2026-08-28 02:40:34 UTC
Accession NumberCHEM005254
Identification
Common NameCYCLOIONONE
ClassSmall Molecule
Description
Cycloionone is found in alcoholic beverages. Cycloionone is present in cognac. Cycloionone is a food flavouring ingredien
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,5,5,8a-Tetramethyl-6,7,8,8a-tetrahydro-5H-1-benzopyranHMDB
6,7,8,8a-tetrahydro-2,5,5,8a-Tetramethyl-(5H)-1-benzopyranHMDB
6,7,8,8a-tetrahydro-2,5,5,8a-Tetramethyl-5H-1-benzopyranHMDB
6,7,8,8a-tetrahydro-2,5,8a-Tetramethyl-5H-benzopyranHMDB
FEMA 3822HMDB
Chemical FormulaC13H20O
Average Molecular Mass192.297 g/mol
Monoisotopic Mass192.151 g/mol
CAS Registry Number5552-30-7
IUPAC Name2,5,5,8a-tetramethyl-6,7,8,8a-tetrahydro-5H-chromene
Traditional Name2,5,5,8a-tetramethyl-7,8-dihydro-6H-chromene
SMILESCC1=CC=C2C(C)(C)CCCC2(C)O1
InChI IdentifierInChI=1S/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h6-7H,5,8-9H2,1-4H3
InChI KeyKYOSLSFHZKIUEM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrans. Pyrans are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrans
Sub ClassNot Available
Direct ParentPyrans
Alternative Parents
Substituents
  • Pyran
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.084 g/LALOGPS
logP5.25ALOGPS
logP2.88ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity61.71 m³·mol⁻¹ChemAxon
Polarizability23.1 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0036144
FooDB IDFDB014995
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID99327
ChEBI IDNot Available
PubChem Compound ID110664
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.