Showing Compound Triton X 100 (FDB017723)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:16 UTC

Update date

2018-05-29 01:33:05 UTC

Primary ID

FDB017723

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Triton X 100

Description

Triton 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 Number

9002-93-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-((1,1,3,3-Tetramethylbutyl)phenoxy)ethanol	HMDB
2-(4-(1,1,3,3-Tetramethylbutyl)phenoxy)ethanol	HMDB
2-(P-(1,1,3,3-Tetramethylbutyl)phenoxy)ethanol	HMDB
2-(p-(1,1,3,3-Tetramethylbutyl)phenoxy)ethanol	biospider
4-(1,1,3,3-Tetramethylbutyl)phenol, ethoxylated	HMDB
4-(1,1,3,3-Tetramethylbutyl)phenyl hydroxypoly(oxyethylene)	HMDB
4-Tert-octylphenyl peg ether	HMDB
4-tert-Octylphenyl peg ether	biospider
Antarox a-200	HMDB
Antarox A-200	biospider

Showing 1 to 10 of 36 entries

Predicted Properties

Property	Value	Source
Water Solubility	4.3e-05 g/L	ALOGPS
logP	7.95	ALOGPS
logP	7.39	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	112.82 m³·mol⁻¹	ChemAxon
Polarizability	47.32 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C24H42O2

IUPAC name

10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol

InChI Identifier

InChI=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 Key

YHBHQYRDAVETGQ-UHFFFAOYSA-N

Isomeric SMILES

CC(C)(C)CC(C)(C)C1=CC=C(OCCCCCCCCCCO)C=C1

Average Molecular Weight

362.5891

Monoisotopic Molecular Weight

362.318480588

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty 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 Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Triton X 100, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-052f-7975000000-518697415211b9cfbe61	Spectrum
Predicted GC-MS	Triton X 100, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00y0-8954500000-b56aef0e81cf05ca791b	Spectrum
Predicted GC-MS	Triton X 100, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Triton X 100, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-0219000000-7b5d31de8f34ad114bf5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0btj-3789000000-85e6ec92d79de80e2903	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-7920000000-0852181b7220d78408be	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0039000000-a41b4a4605171d74f61b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0196000000-c32f48ee3bae9bbf4516	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4r-1950000000-df316ded26e3e05735de	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01p9-1196000000-89fd70ce3f620fab5b56	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a5j-7492000000-15de63693bfb34ad641d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-3900000000-035e7a652b34f29ccffe	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-a1ff3fc993337d4da646	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-0196000000-421fe9b14d87750e6258	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0900000000-2be3da1d53c9b789ea3e	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

30777247

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38380

CRC / DFC (Dictionary of Food Compounds) ID

KZK68-U:KZK68-U

EAFUS ID

3643

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1007491

SuperScent ID

Not Available

Wikipedia ID

Triton_X-100

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
alcohol	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bland	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference