ALPHA-(P-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL)-OMEGA-HYDROXYPOLY(OXYETHYLENE)(1 MOL) (CHEM007647)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:28:33 UTC
Update Date2016-11-09 01:13:38 UTC
Accession NumberCHEM007647
Identification
Common NameALPHA-(P-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL)-OMEGA-HYDROXYPOLY(OXYETHYLENE)(1 MOL)
ClassSmall Molecule
DescriptionPesticide diluent in foods
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
OctoxinolKegg
Polyoxysthylene mono etherKegg
Triton X-100Kegg
alpha-(4-(1,1,3,3-Tetramethylbutyl)phenyl)-omega-hydroxypoly(oxy-1,2-ethanediyl)Kegg
a-(4-(1,1,3,3-Tetramethylbutyl)phenyl)-omega-hydroxypoly(oxy-1,2-ethanediyl)Generator
Α-(4-(1,1,3,3-tetramethylbutyl)phenyl)-omega-hydroxypoly(oxy-1,2-ethanediyl)Generator
OctoxinolsMeSH
OctoxynolMeSH
Octoxynol 9MeSH
Octoxynol-9MeSH
OctoxynolsMeSH
Octylphenoxy polyethoxyethanolMeSH
OctylphenoxypolyethoxyethanolsMeSH
Polyethoxyethanol, octylphenoxyMeSH
Triton X 100MeSH
Triton X 305MeSH
Triton X 45MeSH
Triton X-305MeSH
Triton X-45MeSH
Triton X100MeSH
Triton X305MeSH
Triton X45MeSH
Chemical FormulaC16H26O2
Average Molecular Mass250.382 g/mol
Monoisotopic Mass250.193 g/mol
CAS Registry Number2315-67-5
IUPAC Name2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethan-1-ol
Traditional Nametriton X
SMILESCC(C)(C)CC(C)(C)C1=CC=C(OCCO)C=C1
InChI IdentifierInChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3
InChI KeyJYCQQPHGFMYQCF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.013 g/LALOGPS
logP5.07ALOGPS
logP4.15ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)15.1ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity75.71 m³·mol⁻¹ChemAxon
Polarizability30.23 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-2910000000-d88e1ec4af1bb49a1a97Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1290000000-4f4925ee673ca7d83c72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6t-6690000000-ac57603c5fb98daf3e80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06tv-4910000000-9d337d399fa4a37e3656Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-4efc65b5e7c177033f69Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-6d15651eb5aeb5418e36Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-1940000000-5155cafb399e8c226f68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0190000000-1b8ff08f87a4ea77303aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-4190000000-b2758df5192b4dc07a42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0900000000-7cc4792bf62c5d197287Spectrum
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 IDHMDB0259285
FooDB IDFDB017724
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID5388
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDC11623
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available