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Showing Compound Triton X 100 (FDB017723)

Record Information
Version1.0
Creation date2010-04-08 22:13:16 UTC
Update date2018-05-29 01:33:05 UTC
Primary IDFDB017723
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTriton X 100
DescriptionTriton X 100 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. Based on a literature review a significant number of articles have been published on Triton X 100.
CAS Number9002-93-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
2-(p-(1,1,3,3-Tetramethylbutyl)phenoxy)ethanolbiospider
4-tert-Octylphenyl peg etherbiospider
Antarox A-200biospider
Ethanol, octylphenoxy-biospider
Ethoxylated p-tert-octylphenolbiospider
Polyethylene glycol mono(p-tert-octylphenyl) etherbiospider
Polyethylene glycol monoether with p-tert-octylphenylbiospider
Polyethylene glycol p-1,1,3,3-tetramethylbutylphenyl etherbiospider
Polyethylene glycol p-tert-octylphenyl etherbiospider
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC24H42O2
IUPAC name10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol
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
Isomeric SMILESCC(C)(C)CC(C)(C)C1=CC=C(OCCCCCCCCCCO)C=C1
Average Molecular Weight362.5891
Monoisotopic Molecular Weight362.318480588
Classification
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.4900DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSTriton X 100, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052f-7975000000-518697415211b9cfbe61Spectrum
Predicted GC-MSTriton X 100, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00y0-8954500000-b56aef0e81cf05ca791bSpectrum
Predicted GC-MSTriton X 100, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTriton X 100, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-0219000000-7b5d31de8f34ad114bf52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0btj-3789000000-85e6ec92d79de80e29032016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bt9-7920000000-0852181b7220d78408be2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0039000000-a41b4a4605171d74f61b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0196000000-c32f48ee3bae9bbf45162016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-1950000000-df316ded26e3e05735de2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01p9-1196000000-89fd70ce3f620fab5b562021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a5j-7492000000-15de63693bfb34ad641d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-3900000000-035e7a652b34f29ccffe2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-a1ff3fc993337d4da6462021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-0196000000-421fe9b14d87750e62582021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0900000000-2be3da1d53c9b789ea3e2021-09-22View Spectrum
NMRNot Available
ChemSpider ID30777247
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38380
CRC / DFC (Dictionary of Food Compounds) IDKZK68-U:KZK68-U
EAFUS ID3643
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1007491
SuperScent IDNot Available
Wikipedia IDTriton_X-100
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
bland
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
alcohol
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference