tert-Butylhydroperoxide (CHEM014923)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:39:02 UTC
Update Date2016-11-09 01:15:06 UTC
Accession NumberCHEM014923
Identification
Common Nametert-Butylhydroperoxide
ClassSmall Molecule
DescriptionAn alkyl hydroperoxide in which the alkyl group is tert-butyl. It is widely used in a variety of oxidation processes.
Contaminant Sources
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • OSHA Hazardous Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,1-Dimethylethyl hydroperoxideChEBI
2-Hydroperoxy-2-methylpropaneChEBI
Dimethylethyl hydroperoxideChEBI
Hydroperoxyde de butyle tertiaireChEBI
t-Butyl hydroperoxideChEBI
t-ButylhydroperoxideChEBI
TBHPChEBI
Tert-butylhydroperoxideChEBI
Tertiary-butyl hydroperoxideChEBI
Tert butylhydroperoxideMeSH
Hydroperoxide, t-butylMeSH
Tert butyl hydroperoxideMeSH
Hydroperoxide, tert-butylMeSH
t ButylhydroperoxideMeSH
Tertiary butylhydroperoxideMeSH
Tert-butyl hydroperoxideMeSH
Tertiary-butylhydroperoxideMeSH
t Butyl hydroperoxideMeSH
Chemical FormulaC4H10O2
Average Molecular Mass90.122 g/mol
Monoisotopic Mass90.068 g/mol
CAS Registry Number75-91-2
IUPAC Name2-methylpropane-2-peroxol
Traditional Nametert-butyl hydroperoxide
SMILESCC(C)(C)OO
InChI IdentifierInChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3
InChI KeyCIHOLLKRGTVIJN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organic hydroperoxides. These are organic compounds comprising the hydroperoxide functional group, with the general formula [O-O]2-.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic hydroperoxides
Sub ClassNot Available
Direct ParentOrganic hydroperoxides
Alternative Parents
Substituents
  • Hydroperoxide
  • Alkyl hydroperoxide
  • Peroxol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Solubility176 g/LALOGPS
logP0.92ALOGPS
logP0.98ChemAxon
logS0.29ALOGPS
pKa (Strongest Acidic)11.72ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.42 m³·mol⁻¹ChemAxon
Polarizability9.75 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a7l-9000000000-29f1a51990e028187cf7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-c2032a883c085c3ecf1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4u-9000000000-f03fb4a44c370afd022aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054o-9000000000-3bcf056cc22026facec7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-9636f2985582560d20cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-ce82a78b5394d048b0c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0079-9000000000-c1c00e6873972f5da752Spectrum
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
DrugBank IDNot Available
HMDB IDHMDB0258844
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkTert-Butyl_hydroperoxide
Chemspider ID6170
ChEBI ID64090
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=21418283
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22037478
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22039964
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22326806
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22337620
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=22369679