bis(2,4-di-tert-butyl-6-methylphenyl)ethyl phosphate (CHEM044917)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:41:05 UTC
Update Date2016-11-09 01:23:14 UTC
Accession NumberCHEM044917
Identification
Common Namebis(2,4-di-tert-butyl-6-methylphenyl)ethyl phosphate
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC32H51O4P
Average Molecular Mass530.730 g/mol
Monoisotopic Mass530.352 g/mol
CAS Registry NumberNot Available
IUPAC Name[2,2-bis(2,4-di-tert-butyl-6-methylphenyl)ethoxy]phosphonic acid
Traditional Name2,2-bis(2,4-di-tert-butyl-6-methylphenyl)ethoxyphosphonic acid
SMILESCC1=CC(=CC(=C1C(COP(O)(O)=O)C1=C(C=C(C=C1C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
InChI IdentifierInChI=1S/C32H51O4P/c1-20-15-22(29(3,4)5)17-25(31(9,10)11)27(20)24(19-36-37(33,34)35)28-21(2)16-23(30(6,7)8)18-26(28)32(12,13)14/h15-18,24H,19H2,1-14H3,(H2,33,34,35)
InChI KeyQUMSHOSCQHPDDT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Sesquiterpenoid
  • Bisabolane sesquiterpenoid
  • Diphenylmethane
  • P-cymene
  • Phenylpropane
  • Monoalkyl phosphate
  • Toluene
  • Benzenoid
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Monocyclic benzene moiety
  • Alkyl phosphate
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility8.0e-05 g/LALOGPS
logP7.54ALOGPS
logP10.08ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)1.65ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity157.81 m³·mol⁻¹ChemAxon
Polarizability62.46 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-2000980000-402c8863f756958249e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0013900000-ba2dcb1471eb3426f035Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016r-2072900000-3146a542d353f9d0b20eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000080000-0916d585fcbe53b0de30Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-054d0e5a02fd712a313eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-d61ba601409e8fa5a982Spectrum
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 ID57495028
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available