Triton X 100 (CHEM031726)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:52:33 UTC
Update Date2016-11-09 01:19:19 UTC
Accession NumberCHEM031726
Identification
Common NameTriton X 100
ClassSmall Molecule
DescriptionTriton X 100 is listed in the EAFUS Food Additive Database (Jan. 2001) but with no reported uses.Triton X-100 (C14H22O(C2H4O)n) is a nonionic surfactant which has a hydrophilic polyethylene oxide group (on average it has 9.5 ethylene oxide units) and a hydrocarbon lipophilic or hydrophobic group. The hydrocarbon group is a 4-(1,1,3,3-tetramethylbutyl)-phenyl group. (Wikipedia).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-((1,1,3,3-Tetramethylbutyl)phenoxy)ethanolHMDB
2-(4-(1,1,3,3-Tetramethylbutyl)phenoxy)ethanolHMDB
2-(P-(1,1,3,3-Tetramethylbutyl)phenoxy)ethanolHMDB
4-(1,1,3,3-Tetramethylbutyl)phenol, ethoxylatedHMDB
4-(1,1,3,3-Tetramethylbutyl)phenyl hydroxypoly(oxyethylene)HMDB
4-Tert-octylphenyl peg etherHMDB
Antarox a-200HMDB
Ethoxylated P-tert-octylphenolHMDB
Hydrol SWHMDB
Octoxynol 5HMDB
Octylphenoxy-ethanolHMDB
OctylphenoxypolyethoxyethanolHMDB
Polyethylene glycol mono(4-octylphenyl) etherHMDB
Polyethylene glycol mono(4-tert-octylphenyl) etherHMDB
Polyethylene glycol mono(octylphenyl) etherHMDB
Polyethylene glycol mono(P-tert-octylphenyl) etherHMDB
Polyethylene glycol monoether with P-tert-octylphenylHMDB
Polyethylene glycol octylphenol etherHMDB
Polyethylene glycol P-1,1,3,3-tetramethylbutylphenyl etherHMDB
Polyethylene glycol P-tert-octylphenyl etherHMDB
Polyethylene glycol tert-octylphenyl etherHMDB
Polyethyleneglycol 4-(tert-octyl)phenyl etherHMDB
Polyoxyethylene 4-(1,1,3,3-tetramethylbutyl)phenyl etherHMDB
Polyoxyethylene octyl phenyl etherHMDB
Polyoxysthylene mono(octylphenyl) etherHMDB
PreceptinHMDB
Texofor FP 300HMDB
Chemical FormulaC24H42O2
Average Molecular Mass362.589 g/mol
Monoisotopic Mass362.318 g/mol
CAS Registry Number9002-93-1
IUPAC Name10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol
Traditional Name10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol
SMILESCC(C)(C)CC(C)(C)C1=CC=C(OCCCCCCCCCCO)C=C1
InChI IdentifierInChI=1S/C24H42O2/c1-23(2,3)20-24(4,5)21-14-16-22(17-15-21)26-19-13-11-9-7-6-8-10-12-18-25/h14-17,25H,6-13,18-20H2,1-5H3
InChI KeyYHBHQYRDAVETGQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Phenylpropane
  • Fatty alcohol
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • 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 Solubility4.3e-05 g/LALOGPS
logP7.95ALOGPS
logP7.39ChemAxon
logS-6.9ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity112.82 m³·mol⁻¹ChemAxon
Polarizability47.32 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-7975000000-518697415211b9cfbe61Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00y0-8954500000-b56aef0e81cf05ca791bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-0219000000-7b5d31de8f34ad114bf5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0btj-3789000000-85e6ec92d79de80e2903Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bt9-7920000000-0852181b7220d78408beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0039000000-a41b4a4605171d74f61bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0196000000-c32f48ee3bae9bbf4516Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-1950000000-df316ded26e3e05735deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01p9-1196000000-89fd70ce3f620fab5b56Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a5j-7492000000-15de63693bfb34ad641dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-3900000000-035e7a652b34f29ccffeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-a1ff3fc993337d4da646Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-0196000000-421fe9b14d87750e6258Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0900000000-2be3da1d53c9b789ea3eSpectrum
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 IDHMDB0038380
FooDB IDFDB017723
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777247
ChEBI IDNot Available
PubChem Compound ID131752352
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Epstein E, Baginski ES, Zak B: Detergent altered alkaline phosphatase patterns of liver disease. Ann Clin Lab Sci. 1978 Jan-Feb;8(1):34-41.
2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
3. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
4. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
5. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
6. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
7. The lipid handbook with CD-ROM