Showing Compound Polysorbate 80 (FDB016183)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:17 UTC

Update date

2018-05-29 01:25:04 UTC

Primary ID

FDB016183

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Polysorbate 80

Description

2-{2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl dodecanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on 2-{2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl dodecanoate.

CAS Number

9005-65-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-{2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl dodecanoic acid	Generator
20, Polysorbate	MeSH
85, Tween	MeSH
Derivatives, sorbitan	MeSH
PSML	MeSH
Polysorbate 80	MeSH
Tween 81	MeSH
80, Tween	MeSH
81, Tween	MeSH
Monolaurate, polyoxyethylene sorbitan	MeSH
Tween 60	MeSH
Tween 85	MeSH
Tweens	MeSH
20, Tween	MeSH
60, Tween	MeSH
Polyoxyethylene sorbitan monolaurate	MeSH
Sorbitan derivatives	MeSH
Sorbitan monolaurate, polyoxyethylene	MeSH
80, Polysorbate	MeSH
Tween 20	MeSH
Tween 80	MeSH
Polysorbate 20	MeSH
Polysorbates	MeSH
Polysorbic acid 80	Generator
E433	db_source
POE(20) sorbitan monooleate	db_source
Sorbimacrogol oleate 300	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	2.75	ALOGPS
logP	2.39	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	14.64	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.14 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	134.25 m³·mol⁻¹	ChemAxon
Polarizability	60.16 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

C26H50O10

IUPAC name

2-{2-[(2R,3R)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl dodecanoate

InChI Identifier

InChI=1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3/t22?,23?,25-,26-/m1/s1

InChI Key

HMFKFHLTUCJZJO-HHVQYONYSA-N

Isomeric SMILES

[H]C(COCCOC(=O)CCCCCCCCCCC)(OCCO)[C@@]1([H])OCC([H])(OCCO)[C@@]1([H])OCCO

Average Molecular Weight

522.676

Monoisotopic Molecular Weight

522.34039781

Classification

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Tetrahydrofuran
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Organic oxide
Carbonyl group
Alcohol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	liquid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0229-1846890000-835eddd801c179899cf5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06si-4963430000-b48bd16b4ca6a6f14b8e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-2432900000-56a56b6f4aea49e0a399	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-007k-1901220000-fe45c92207e2b6570ba6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003v-2932820000-615b9eda8ec0e48dd37c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dl-9400100000-4a3cf974a03c944bf2d5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-4311190000-5111069fb09fdc4e40e9	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6u-9844120000-2522c7224b0032585ad1	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052g-9310000000-b2dbb4eb592a0a1d4124	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0l2b-0231920000-84bb37bdfb9f4033e91d	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05rs-5930410000-5444cba1389d0fe8258b	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-3930100000-96060fb2acd9dacca3f3	2021-10-21	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

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

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

KOO31-Z:KOP93-Y

EAFUS ID

3095

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

rw1033901

SuperScent ID

Not Available

Wikipedia ID

Polysorbate_80

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
mild	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
alcoholic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter	Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Polysorbate 80 (FDB016183)

Structure for FDB016183 (Polysorbate 80)