2-Propenoic acid, 1,4-butanediylbis[oxy(2-hydroxy-3,1-propanediyl)]ester (CHEM012610)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:58:45 UTC
Update Date2026-03-26 20:47:52 UTC
Accession NumberCHEM012610
Identification
Common Name2-Propenoic acid, 1,4-butanediylbis[oxy(2-hydroxy-3,1-propanediyl)]ester
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Hydroxy-3-{4-[2-hydroxy-3-(prop-2-enoyloxy)propoxy]butoxy}propyl prop-2-enoic acidGenerator
Chemical FormulaC16H26O8
Average Molecular Mass346.376 g/mol
Monoisotopic Mass346.163 g/mol
CAS Registry Number52408-42-1
IUPAC Name2-hydroxy-3-{4-[2-hydroxy-3-(prop-2-enoyloxy)propoxy]butoxy}propyl prop-2-enoate
Traditional Name2-hydroxy-3-{4-[2-hydroxy-3-(prop-2-enoyloxy)propoxy]butoxy}propyl prop-2-enoate
SMILESOC(COCCCCOCC(O)COC(=O)C=C)COC(=O)C=C
InChI IdentifierInChI=1S/C16H26O8/c1-3-15(19)23-11-13(17)9-21-7-5-6-8-22-10-14(18)12-24-16(20)4-2/h3-4,13-14,17-18H,1-2,5-12H2
InChI KeyQIPOUSKNIMYTRA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-alkyl,3-acylglycerols. These are glycerides consisting of two fatty acyl chains covalently bonded to a glycerol molecule at the 1- and 3-positions through an ether and an ester linkage, respectively.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1-alkyl,3-acylglycerols
Alternative Parents
Substituents
  • 1-alkyl,3-acylglycerol
  • Glycerol ether
  • Dicarboxylic acid or derivatives
  • Acrylic acid ester
  • Acrylic acid or derivatives
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Solubility1.15 g/LALOGPS
logP0.33ALOGPS
logP0.88ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)13.35ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area111.52 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity85.67 m³·mol⁻¹ChemAxon
Polarizability36.93 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, Positivesplash10-054k-6079000000-e56421bf34c6c187a833Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9471000000-9d1c20ced9259f48e7e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9340000000-b865754c139b2eb2bbb7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fka-9014000000-b1522ef946f5db6f2856Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-9000000000-6d292dee945ca05ccd01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fk9-9000000000-4de573bac2cfa79913f5Spectrum
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 IDNot Available
PubChem Compound ID103631
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available