1,2-dibutyrin (CHEM041789)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:42:01 UTC
Update Date2016-11-09 01:22:32 UTC
Accession NumberCHEM041789
Identification
Common Name1,2-dibutyrin
ClassSmall Molecule
DescriptionA dibutyrin resulting from the condensation the secondary hydroxy group and one of the primary hydroxy groups of glycerol with butyric acid.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2-Butanoyloxy-3-hydroxypropyl) butanoateChEBI
2,3-DibutyrinChEBI
alpha,beta-DibutyrineChEBI
beta-DibutyrinChEBI
Glycerin-1,2-dibutyrateChEBI
Glycerin-alpha,beta-dibutyrinChEBI
Glycerol-1,2-dibutanoateChEBI
Glycerol-1,2-dibutyrateChEBI
Glycerol-alpha,beta-dibutanozteChEBI
Glycerol-alpha,beta-dibutyrateChEBI
Glycerol-alpha,beta-dibutyrinChEBI
(2-Butanoyloxy-3-hydroxypropyl) butanoic acidGenerator
a,b-DibutyrineGenerator
Α,β-dibutyrineGenerator
b-DibutyrinGenerator
Β-dibutyrinGenerator
Glycerin-1,2-dibutyric acidGenerator
Glycerin-a,b-dibutyrinGenerator
Glycerin-α,β-dibutyrinGenerator
Glycerol-1,2-dibutanoic acidGenerator
Glycerol-1,2-dibutyric acidGenerator
Glycerol-a,b-dibutanozteGenerator
Glycerol-α,β-dibutanozteGenerator
Glycerol-a,b-dibutyrateGenerator
Glycerol-a,b-dibutyric acidGenerator
Glycerol-alpha,beta-dibutyric acidGenerator
Glycerol-α,β-dibutyrateGenerator
Glycerol-α,β-dibutyric acidGenerator
Glycerol-a,b-dibutyrinGenerator
Glycerol-α,β-dibutyrinGenerator
1-(Butanoyloxy)-3-hydroxypropan-2-yl butanoic acidGenerator
Chemical FormulaC11H20O5
Average Molecular Mass232.276 g/mol
Monoisotopic Mass232.131 g/mol
CAS Registry NumberNot Available
IUPAC Name1-(butanoyloxy)-3-hydroxypropan-2-yl butanoate
Traditional Name1-(butanoyloxy)-3-hydroxypropan-2-yl butanoate
SMILESCCCC(=O)OCC(CO)OC(=O)CCC
InChI IdentifierInChI=1S/C11H20O5/c1-3-5-10(13)15-8-9(7-12)16-11(14)6-4-2/h9,12H,3-8H2,1-2H3
InChI KeyAWHAUPZHZYUHOM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,2-diacylglycerols
Alternative Parents
Substituents
  • 1,2-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • 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 Solubility10.4 g/LALOGPS
logP1.2ALOGPS
logP1.33ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity57.27 m³·mol⁻¹ChemAxon
Polarizability25.14 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-008a-5960000000-14fff6d3aa11810f95ebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fs-9610000000-6ef193d4cc4309721fc5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0096-9100000000-b2c04154bf8b16e590c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00li-9430000000-513a5a0134044e96e0beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9200000000-35c0dbee742ea4ee4e74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-9000000000-b33f262d50ca4e5d4f60Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-04241ce778c9c4bae9c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-0890000000-31f9ef2a6174e2fb75edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6t-0890000000-a5a24cab8d041b5fa406Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-84e8ff1db7f537103926Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-84e8ff1db7f537103926Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0910000000-18046d8d6474aa8ca004Spectrum
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 IDHMDB0304007
FooDB IDFDB030185
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-13040
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8352519
ChEBI ID76537
PubChem Compound IDNot Available
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=22817898