Record Information
Version1.0
Creation date2010-04-08 22:08:18 UTC
Update date2018-05-28 23:20:19 UTC
Primary IDFDB008887
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAcetone peroxides
DescriptionIt is used as a food additive .
CAS Number1336-17-0
Structure
Thumb
Synonyms
SynonymSource
TATP CPDMeSH
TriacetonetriperoxideMeSH
3,3,6,6,9,9-Hexamethyl-1,2,4,5,7,8-hexaoxocyclononaneMeSH
Predicted Properties
PropertyValueSource
logP2.17ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area55.38 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.4 m³·mol⁻¹ChemAxon
Polarizability22.11 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC3H8O4
IUPAC namehexamethyl-1,2,4,5,7,8-hexaoxonane
InChI IdentifierInChI=1S/C3H8O4/c1-3(2,6-4)7-5/h4-5H,1-2H3
InChI KeyXJHMOGCOFPLTNG-UHFFFAOYSA-N
Isomeric SMILESCC(C)(OO)OO
Average Molecular Weight108.0932
Monoisotopic Molecular Weight108.042258744
Classification
Description belongs to the class of organic compounds known as dialkyl peroxides. These are organic compounds containing a peroxide group substituted by two alkyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxides
Sub ClassOrganic peroxides
Direct ParentDialkyl peroxides
Alternative Parents
Substituents
  • Dialkyl peroxide
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
SpectraNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID25
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference