Record Information
Version1.0
Creation date2010-04-08 22:12:17 UTC
Update date2018-05-29 01:25:03 UTC
Primary IDFDB016182
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePolysorbate 60
DescriptionEmulsifier, opacifier, protective coating, dough conditioner, dispersant, wetting agent, stabiliser, defoamer, poultry scald agent, flavour. Polysorbates are a class of emulsifiers used in some pharmaceuticals and food preparation. They are often used in cosmetics to solubilize essential oils into water-based products. Polysorbates are oily liquids derived from PEG-ylated sorbitan (a derivative of sorbitol) esterified with fatty acids.
CAS Number9005-67-8
Structure
Thumb
Synonyms
SynonymSource
Polysorbic acid 60Generator
e435HMDB
PEG-60 sorbitan stearateHMDB
POE(20) sorbitan monostearateHMDB
Polyoxyethylene (60) sorbitan monostearateHMDB
Polyoxyethylene sorbitan monostearateHMDB
Sorbomacrogol stearate 300HMDB
Tween 60HMDB
(2R)-2-[(2R,3R,4S)-3,4-Bis(2-hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl dodecanoic acidGenerator
E435db_source
Polysorbate 60db_source
Predicted Properties
PropertyValueSource
Water Solubility0.076 g/LALOGPS
logP2.53ALOGPS
logP2.48ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)13.3ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area114.68 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity112.17 m³·mol⁻¹ChemAxon
Polarizability50.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC22H42O8
IUPAC name(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl dodecanoate
InChI IdentifierInChI=1S/C22H42O8/c1-2-3-4-5-6-7-8-9-10-11-20(26)29-16-18(25)21-22(28-15-13-24)19(17-30-21)27-14-12-23/h18-19,21-25H,2-17H2,1H3/t18-,19+,21-,22-/m1/s1
InChI KeyCRBBOOXGHMTWOC-NPDDRXJXSA-N
Isomeric SMILESCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](OCCO)[C@H]1OCCO
Average Molecular Weight434.5641
Monoisotopic Molecular Weight434.28796832
Classification
Description belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Carbonyl group
  • Alcohol
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
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 IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f76-2911100000-423640d9d28653c447dcJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-052r-3905224000-21d4f3f0ebc3da5b2f5dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1773900000-7658305b424bfab18341JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00m3-2941100000-fca3199396b69eec48d1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-4915000000-c8669a6456ea00a054faJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001j-1920200000-08018bf25580e7092c3eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-1910000000-ad8dc934068b34929899JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dm-9700000000-d33797d462b3ab42e574JSpectraViewer
ChemSpider ID17215564
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID22833389
Pubchem Substance IDNot Available
ChEBI ID53425
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37183
CRC / DFC (Dictionary of Food Compounds) IDKOO31-Z:KOP91-W
EAFUS ID3097
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1033891
SuperScent IDNot Available
Wikipedia IDPolysorbate
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
mild
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
alcoholic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. 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
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference