Record Information
Version1.0
Creation date2010-04-08 22:04:50 UTC
Update date2015-07-20 21:37:57 UTC
Primary IDFDB001123
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSorbitan stearate
DescriptionFood emulsifier, stabiliser, defoaming agent, flavouring and flavour modifier, rehydration agent for active dried yeast, coating for fruit and vegetables and other food uses Sorbitan monostearate (also known as Span 60) is an ester of sorbitan (a sorbitol derivative) and stearic acid and is sometimes referred to as a synthetic wax. It is primarily used as an emulsifier to keep water and oils mixed. Sorbitan monostearate is used in the manufacture of food and healthcare products, and is a non-ionic surfactant with emulsifying, dispersing, and wetting properties.
CAS Number1338-41-6
Structure
Thumb
Synonyms
SynonymSource
Sorbitan stearic acidGenerator
1,4-Anhydro-D-glucitol, 6-octadecanoateHMDB
Anhydrosorbitol monostearateHMDB
Anhydrosorbitol stearateHMDB
Arlacel 60HMDB
Armotan MSHMDB
Crill 3HMDB
Crill K 3HMDB
D-Glucitol, 1,4-anhydro-, 6-octadecanoateHMDB
D-Glucitol, anhydro-, monooctadecanoateHMDB
Drewsorb 60HMDB
Durtan 60HMDB
e491HMDB
Emsorb 2505HMDB
FEMA 3028HMDB
Glycomul SHMDB
Ionet S 60HMDB
Liposorb SHMDB
Liposorb S-20HMDB
Montane 60HMDB
Newcol 60HMDB
Nikkol SS 30HMDB
Nissan nonion SP 60HMDB
Nonion SP 60HMDB
Nonion SP 60RHMDB
Polyoxyethylene sorbitan monooleateHMDB
Rikemal S 250HMDB
Sorbester P18HMDB
Sorbitan 0HMDB
Sorbitan cHMDB
Sorbitan monooctadecanoateHMDB
Sorbitan monostearateHMDB
Sorbitan monostearate, ban, usanHMDB
Sorbitan stearate, innHMDB
Sorbitan, esters, monooctadecanoateHMDB
Sorbitan, monooctadecanoateHMDB
Sorbitan, monostearateHMDB
Sorbon S 60HMDB
Sorgen 50HMDB
Span 55HMDB
Span 60HMDB
Stearic acid, monoester with sorbitanHMDB
Sorbitan monostearate, (1,4)-isomerMeSH
D-glucitol, anhydro-, monooctadecanoatebiospider
E491db_source
Glycomul sbiospider
Liposorb sbiospider
Sorbitan monostearate [usan:ban]biospider
Sorbitan monostearate, BAN, USANdb_source
Sorbitan stearatebiospider
Sorbitan stearate, INNdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0052 g/LALOGPS
logP5.42ALOGPS
logP5.24ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)12.75ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity117.69 m³·mol⁻¹ChemAxon
Polarizability52.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC24H46O6
IUPAC name2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl octadecanoate
InChI IdentifierInChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3
InChI KeyHVUMOYIDDBPOLL-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
Average Molecular Weight430.6184
Monoisotopic Molecular Weight430.329439204
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
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • 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

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 66.94%; H 10.77%; O 22.29%DFC
Melting Point56-58 oC
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, Positivesplash10-00xu-9215100000-ee1f26fba9a5cca23eebJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00lr-9373017000-f041d04ec005029999caJSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-03di-0009100000-33c246fa8db76baee29bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02aj-0552900000-861713660eb25585d813JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-1951100000-97c9d076ae0f4c08e744JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002k-9780000000-ad9cc26b4cd45610bfa0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fur-1691400000-d4a5f464269b71929c25JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-1490000000-b68f6ce77160b09b0ae9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f7o-9360000000-7c0c0480971b53935d92JSpectraViewer
ChemSpider ID3021342
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID3793749
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29888
CRC / DFC (Dictionary of Food Compounds) IDBTN56-T:BTN64-U
EAFUS ID3490
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1034711
SuperScent IDNot Available
Wikipedia IDSorbitan_monostearate
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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference