Record Information
Version1.0
Creation date2010-04-08 22:04:47 UTC
Update date2018-05-28 23:04:14 UTC
Primary IDFDB000971
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePropylene glycol stearate
DescriptionPropylene glycol stearate 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 a significant number of articles have been published on Propylene glycol stearate.
CAS Number1323-39-3
Structure
Thumb
Synonyms
SynonymSource
Propylene glycol stearic acidGenerator
1, 2-Propylene glycol monostearateHMDB
1,2-Propanediol monooctadecanoateHMDB
1,2-Propanediol monostearateHMDB
1,2-Propylene glycol monostearateHMDB
2-Hydroxypropyl stearateHMDB
Atlas g 924HMDB
Cerasynt paHMDB
Cerasynt PNHMDB
Crill 26HMDB
Dragil-PHMDB
Emcol PS-50 RHPHMDB
Emerest 2381HMDB
FEMA 2942HMDB
Glyceryl hydroxystearateHMDB
MonosteolHMDB
Monosteol TGHMDB
NOCAHMDB
Nonex 32HMDB
Octadecanoic acid, 2-hydroxypropyl esterHMDB
Octadecanoic acid, monoester with 1,2-propanediolHMDB
Pegosperse PSHMDB
Propylene glycol 1-monostearateHMDB
Propylene glycol monooctadecanoateHMDB
Propylene glycol monostearateHMDB
Propylene glycol octadecanoateHMDB
Propylene glycol stearic acid esterHMDB
Propylene glycol, monostearateHMDB
Propyleneglycol stearateHMDB
ProstearinHMDB
Stearic acid, monoester with 1,2-propanediolHMDB
Stearic acid, monoester with propane-1,2-diolHMDB
Tegin PHMDB
Atlas G 924biospider
Dragil-pbiospider
Noca (van)biospider
Propylene glycol stearatedb_source
Tegin pbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.00012 g/LALOGPS
logP8.01ALOGPS
logP7.02ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)14.83ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity101.77 m³·mol⁻¹ChemAxon
Polarizability45.73 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC21H42O3
IUPAC name2-hydroxypropyl octadecanoate
InChI IdentifierInChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h20,22H,3-19H2,1-2H3
InChI KeyFKOKUHFZNIUSLW-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(C)O
Average Molecular Weight342.5564
Monoisotopic Molecular Weight342.31339521
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
  • Secondary alcohol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 CompositionC 73.63%; H 12.36%; O 14.01%DFC
Melting PointMp 50°DFC
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPropylene glycol stearate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052e-9470000000-81df6016fdbdba85904dSpectrum
Predicted GC-MSPropylene glycol stearate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014r-9860000000-96e47d44006316965621Spectrum
Predicted GC-MSPropylene glycol stearate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-6059000000-d7c88614bcb428c192ca2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9241000000-f35d191eb3f41497f3882017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054o-9450000000-19b80ba2ce030b35bad62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00l6-1095000000-743060da933f9530b5552017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-2090000000-d4ed90d27304bdfb0c8c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ap0-9080000000-7f6fb7f3e6c43f2280852017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05mo-4069000000-02d924090717ca4ace942021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-067l-7094000000-c0287fdcc6ec79b8010e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0089-9480000000-44285434e72e9306af512021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-4039000000-e9b3a35f16dececf008d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aou-9252000000-8156aa54e9df890131882021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-7d125573c8b936f2d3002021-09-22View Spectrum
NMRNot Available
ChemSpider ID14186
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID14878
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29764
CRC / DFC (Dictionary of Food Compounds) IDDFN63-V:BOF75-B
EAFUS ID3214
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference