Bis-N-butyl phthalate (CHEM026774)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:13:42 UTC
Update Date2016-11-09 01:18:20 UTC
Accession NumberCHEM026774
Identification
Common NameBis-N-butyl phthalate
ClassSmall Molecule
DescriptionConstituent of Moringa oleifera (horseradish tree). Bis-N-butyl phthalate is found in fats and oils, herbs and spices, and green vegetables.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Bis-N-butyl phthalic acidGenerator
N-[(4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}phenyl)methyl]ethoxycarboximidateGenerator
Chemical FormulaC22H29NO10
Average Molecular Mass467.466 g/mol
Monoisotopic Mass467.179 g/mol
CAS Registry Number159733-93-4
IUPAC Name4,5-bis(acetyloxy)-6-(4-{[(ethoxycarbonyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate
Traditional Name4,5-bis(acetyloxy)-6-(4-{[(ethoxycarbonyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate
SMILESCCOC(=O)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C=C1
InChI IdentifierInChI=1S/C22H29NO10/c1-6-28-22(27)23-11-16-7-9-17(10-8-16)33-21-20(32-15(5)26)19(31-14(4)25)18(12(2)29-21)30-13(3)24/h7-10,12,18-21H,6,11H2,1-5H3,(H,23,27)
InChI KeyGTQXJGMYZPFFKR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • Hexose monosaccharide
  • O-glycosyl compound
  • Tricarboxylic acid or derivatives
  • Phenoxy compound
  • Phenol ether
  • Monocyclic benzene moiety
  • Monosaccharide
  • Oxane
  • Benzenoid
  • Carboxylic acid ester
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Carboximidic acid derivative
  • Propargyl-type 1,3-dipolar organic compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.29 g/LALOGPS
logP2.47ALOGPS
logP1.69ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)13.94ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area135.69 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity110.38 m³·mol⁻¹ChemAxon
Polarizability47.59 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-0a4i-1213900000-cb9f00c07c3c281e0565Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-1906700000-ac3b8954b80f506feebcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-1902000000-591d36581d27917ef101Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0913000000-4a8514dd99d05e180194Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-5302900000-894f3b805feb85c4f605Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052o-9414100000-3dd645807122345e2529Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9500000000-07522f08695ef2d28599Spectrum
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 IDHMDB0031949
FooDB IDFDB008640
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 ID78385899
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available