Record Information
Version1.0
Creation date2010-04-08 22:08:03 UTC
Update date2020-02-24 19:10:54 UTC
Primary IDFDB008375
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(±)-Glycerol 1,2-diacetate
Description(±)-Glycerol 1,2-diacetate belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. Based on a literature review a small amount of articles have been published on (±)-Glycerol 1,2-diacetate.
CAS Number101364-64-1
Structure
Thumb
Synonyms
SynonymSource
(±)-glycerol 1,2-diacetic acidGenerator
1,2,3-Propanetriol, 1,2-diacetateHMDB
1,2-DiacetinHMDB
1,2-DiacetylglycerolHMDB
1,2-DiacylglycerolHMDB
Glycerol 1,2-diacetateHMDB
1,2-diacylglycerolbiospider
Predicted Properties
PropertyValueSource
Water Solubility89.1 g/LALOGPS
logP-0.3ALOGPS
logP-0.96ChemAxon
logS-0.3ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity38.82 m³·mol⁻¹ChemAxon
Polarizability16.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H12O5
IUPAC name1-(acetyloxy)-3-hydroxypropan-2-yl acetate
InChI IdentifierInChI=1S/C7H12O5/c1-5(9)11-4-7(3-8)12-6(2)10/h7-8H,3-4H2,1-2H3
InChI KeyUXDDRFCJKNROTO-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OCC(CO)OC(C)=O
Average Molecular Weight176.1672
Monoisotopic Molecular Weight176.068473494
Classification
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
  • 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 DescriptorsNot Available
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 47.73%; H 6.87%; O 45.41%DFC
Melting PointNot Available
Boiling PointBp12 140-142°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd154 1.12DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS(±)-Glycerol 1,2-diacetate, non-derivatized, GC-MS Spectrumsplash10-0udi-4900000000-5f2019ffbc66382d4dc1Spectrum
GC-MS(±)-Glycerol 1,2-diacetate, non-derivatized, GC-MS Spectrumsplash10-0udi-4900000000-5f2019ffbc66382d4dc1Spectrum
Predicted GC-MS(±)-Glycerol 1,2-diacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00kf-9600000000-1bd2ae506f8a53bb6a4bSpectrum
Predicted GC-MS(±)-Glycerol 1,2-diacetate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fkl-9610000000-1997db11ebc7bfb7cc86Spectrum
Predicted GC-MS(±)-Glycerol 1,2-diacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-f49b1b877f24e1ecf2f6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-0900000000-993c787f868080495bb3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-0900000000-ddecc2c8a8b81e5505acSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-3cb6d950c87a5cbc3681Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-3cb6d950c87a5cbc3681Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1900000000-8ce3fab009379469d5c1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-03c7f592a76e4f66b0bdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-0900000000-c6633ca66af84c672fdbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-0900000000-250522612223c4865819Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-9000000000-fb5f70e4ee8f862e3d32Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9000000000-30c7f0c3c0f0990dd4a0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-fd69c25a70412d31a329Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-7900000000-0894a70985717168c940Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05oy-9100000000-b96b15440f3f70c9a518Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-9000000000-bddd23894022358efb87Spectrum
NMRNot Available
ChemSpider ID59412
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID66021
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31712
CRC / DFC (Dictionary of Food Compounds) IDDHM01-K:DHM02-L
EAFUS IDNot Available
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