Record Information
Version1.0
Creation date2010-04-08 22:14:39 UTC
Update date2015-07-21 06:39:32 UTC
Primary IDFDB019877
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGlycerol 1-(5-hydroxydodecanoate)
DescriptionGlycerol 1-(5-hydroxydodecanoate), also known as 2,3-dihydroxypropyl 5-hydroxylaurate, 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. Glycerol 1-(5-hydroxydodecanoate) is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number26446-32-2
Structure
Thumb
Synonyms
SynonymSource
Glycerol 1-(5-hydroxydodecanoic acid)Generator
1,2,3-Propanetriol mono(5-hydroxydodecanoate)HMDB
2,3-Dihydroxypropyl 5-hydroxydodecanoateHMDB
2,3-Dihydroxypropyl 5-hydroxylaurateHMDB
5-Hydroxydodecanoic acid, monoester with glycerolHMDB
Dodecanoic acid, 5-hydroxy-, 2,3-dihydroxypropyl esterHMDB
Dodecanoic acid, 5-hydroxy-, monoester with glycerolHMDB
Glycerol 5-hydroxydodecanoateHMDB
Glycerol, mono(5-hydroxydodecanoate)HMDB
Glyceryl 5-hydroxydodecanoateHMDB
Glyceryl mono(5-hydroxydodecanoate)HMDB
2,3-Dihydroxypropyl 5-hydroxydodecanoic acidGenerator
5-hydroxydodecanoic Acid, Monoester With Glycerolbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.7 g/LALOGPS
logP2.2ALOGPS
logP1.92ChemAxon
logS-2.6ALOGPS
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 Count14ChemAxon
Refractivity77.37 m³·mol⁻¹ChemAxon
Polarizability34.7 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H30O5
IUPAC name2,3-dihydroxypropyl 5-hydroxydodecanoate
InChI IdentifierInChI=1S/C15H30O5/c1-2-3-4-5-6-8-13(17)9-7-10-15(19)20-12-14(18)11-16/h13-14,16-18H,2-12H2,1H3
InChI KeyKCEQGTJBAICOKH-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCC(O)CCCC(=O)OCC(O)CO
Average Molecular Weight290.3957
Monoisotopic Molecular Weight290.20932407
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 CompositionC 62.04%; H 10.41%; O 27.55%DFC
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 Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-1093-4190200000-a84e846e0fb3b88372aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-5b0111d0d94a24dbc7b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0009000000-5b0111d0d94a24dbc7b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bmq-0393000000-30c57096fd55ca40e4bcView in MoNA
ChemSpider ID152949
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID175553
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40168
CRC / DFC (Dictionary of Food Compounds) IDJRD83-X:MDY05-P
EAFUS ID1517
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1027971
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.
fruity
  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