Record Information
Version1.0
Creation date2010-04-08 22:08:37 UTC
Update date2018-05-28 23:24:02 UTC
Primary IDFDB009510
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGlyceryl 5-hydroxydecanoate
DescriptionGlyceryl 5-hydroxydecanoate 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. Glyceryl 5-hydroxydecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number26446-31-1
Structure
Thumb
Synonyms
SynonymSource
Glyceryl 5-hydroxydecanoic acidGenerator
1,2,3-Propanetriol mono(5-hydroxydecanoate)HMDB
5-Hydroxydecanoic acid, monoester with glycerolHMDB
Decanoic acid, 5-hydroxy-, monoester with glycerolHMDB
Glycerol 5-hydroxydecanoateHMDB
Glycerol mono(5-hydroxydecanoate)HMDB
Glycerol, mono(5-hydroxydecanoate)HMDB
Glyceryl mono(5-hydroxydecanoate)HMDB
Glyeryl 5-hydroxydecanoateHMDB
2,3-Dihydroxypropyl 5-hydroxydecanoic acidGenerator
5-hydroxydecanoic Acid, Monoester With Glycerolbiospider
Predicted Properties
PropertyValueSource
Water Solubility3.73 g/LALOGPS
logP1.14ALOGPS
logP1.03ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity68.17 m³·mol⁻¹ChemAxon
Polarizability30.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H26O5
IUPAC name2,3-dihydroxypropyl 5-hydroxydecanoate
InChI IdentifierInChI=1S/C13H26O5/c1-2-3-4-6-11(15)7-5-8-13(17)18-10-12(16)9-14/h11-12,14-16H,2-10H2,1H3
InChI KeyILJDYMFZBMWGGZ-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(O)CCCC(=O)OCC(O)CO
Average Molecular Weight262.3425
Monoisotopic Molecular Weight262.178023942
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • 1-acyl-sn-glycerol
  • Monoradylglycerol
  • Monoacylglycerol
  • Fatty acid ester
  • Glycerolipid
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • 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 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 (3 TMS) - 70eV, Positivesplash10-106r-5491100000-9c847b6eed43dce255ddJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-4a385abca44264967b0dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-4a385abca44264967b0dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03t2-0690000000-0184c8160e813ce2e8deJSpectraViewer
ChemSpider ID4576462
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5463954
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32297
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1516
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1027951
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
Flavours
FlavorCitations
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peach
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coconut
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  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