Octanoic acid, monoester with 1,2,3-propanetriol (CHEM011368)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:37:36 UTC
Update Date2016-11-09 01:14:22 UTC
Accession NumberCHEM011368
Identification
Common NameOctanoic acid, monoester with 1,2,3-propanetriol
ClassSmall Molecule
DescriptionA rac-1-monoacylglycerol comprising equal amounts of 1-octanoyl-sn-glycerol and 3-octanoyl-sn-glycerol.
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(+-)-1-OctanoylglycerolChEBI
(+-)-2,3-Dihydroxypropyl octanoateChEBI
(+-)-Glyceryl octanoateChEBI
(RS)-1-OctanoylglycerolChEBI
(RS)-2,3-Dihydroxypropyl octanoateChEBI
(RS)-Glyceryl octanoateChEBI
1-MonocaprylinChEBI
1-Monocapryloyl-rac-glycerolChEBI
1-MonooctanoinChEBI
alpha-MonocaprylinChEBI
DL-1-MonooctanoinChEBI
Glycerol-1-monooctanoateChEBI
Glyceryl 1-monooctanoateChEBI
MonoctanoinChEBI
Octanoic acid 1-monoglycerideChEBI
rac-1-OctanoylglycerolChEBI
rac-Glyceryl octanoateChEBI
(+-)-2,3-Dihydroxypropyl octanoic acidGenerator
(+-)-Glyceryl octanoic acidGenerator
(RS)-2,3-Dihydroxypropyl octanoic acidGenerator
(RS)-Glyceryl octanoic acidGenerator
a-MonocaprylinGenerator
Α-monocaprylinGenerator
Glycerol-1-monooctanoic acidGenerator
Glyceryl 1-monooctanoic acidGenerator
Octanoate 1-monoglycerideGenerator
rac-Glyceryl octanoic acidGenerator
Capmul 8210MeSH
Glyceryl-1-monooctanoateMeSH
Glyceryl caprylateMeSH
Glyceryl monocaprylateMeSH
MoctaninMeSH
MonooctanoinMeSH
CapmulMeSH
mono-OctanoinMeSH
Chemical FormulaC11H22O4
Average Molecular Mass218.293 g/mol
Monoisotopic Mass218.152 g/mol
CAS Registry Number26402-26-6
IUPAC Name2,3-dihydroxypropyl octanoate
Traditional Namemonoctanoin
SMILESCCCCCCCC(=O)OCC(O)CO
InChI IdentifierInChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3
InChI KeyGHBFNMLVSPCDGN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassMonoradylglycerols
Direct Parent1-monoacylglycerols
Alternative Parents
Substituents
  • 1-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • 1,2-diol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.36 g/LALOGPS
logP1.51ALOGPS
logP1.53ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity57.3 m³·mol⁻¹ChemAxon
Polarizability25.36 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fr-9100000000-c34e4235467d98b66017Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00or-8590000000-ce8f29e33e82a403b49bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9310000000-e1172a7f7d60c6b3eaedSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-60f2707cae3e3cdc5ebdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00mo-2930000000-c4b021bb6051c8c953daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-5900000000-f94f9eba05be933d796bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054p-9400000000-43dbe0bfb50d81d8f1beSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID84309
PubChem Compound ID3033877
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17784850