Record Information
Version1.0
Creation Date2016-06-03 13:13:27 UTC
Update Date2016-11-09 01:23:20 UTC
Accession NumberCHEM045400
Identification
Common Nametert-butylhydrazine
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
Tert-butylhydrazine monohydrochlorideMeSH
Chemical FormulaC4H12N2
Average Molecular Mass88.154 g/mol
Monoisotopic Mass88.100 g/mol
CAS Registry Number32064-67-8
IUPAC Nametert-butylhydrazine
Traditional Nametert-butylhydrazine
SMILESCC(C)(C)NN
InChI IdentifierInChI=1S/C4H12N2/c1-4(2,3)6-5/h6H,5H2,1-3H3
InChI KeyMUQNAPSBHXFMHT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkylhydrazines. These are organonitrogen compounds that containing a hydrazine group to which an alkyl group is attached.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassHydrazines and derivatives
Direct ParentAlkylhydrazines
Alternative Parents
Substituents
  • Alkylhydrazine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility341 g/LALOGPS
logP0.38ALOGPS
logP0.24ChemAxon
logS0.59ALOGPS
pKa (Strongest Basic)5.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area38.05 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.7 m³·mol⁻¹ChemAxon
Polarizability10.72 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-67c77b5a19740ce0f654Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-4ab07fbdef3fb371b4f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9000000000-2e070c59ec8975c1ff9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-ea955022226322a8ab24Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-6bd10968f38a53b25b74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05a9-9000000000-e961ffdc5c564e7ca438Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID81890
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available