Benzenepropanoic acid, 3-(1,1-dimethylethyl)-.beta.-[3-(1,1-d imethylethyl)-4-hydroxyphenyl]-4-h ydroxy-.beta.-methyl-, 1,1'-(1,2-ethanediyl) ester (CHEM011814)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:45:11 UTC
Update Date2016-11-09 01:14:27 UTC
Accession NumberCHEM011814
Identification
Common NameBenzenepropanoic acid, 3-(1,1-dimethylethyl)-.beta.-[3-(1,1-d imethylethyl)-4-hydroxyphenyl]-4-h ydroxy-.beta.-methyl-, 1,1'-(1,2-ethanediyl) ester
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-{[3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoyl]oxy}ethyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoic acidGenerator
Chemical FormulaC50H66O8
Average Molecular Mass795.070 g/mol
Monoisotopic Mass794.476 g/mol
CAS Registry Number32509-66-3
IUPAC Name2-{[3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoyl]oxy}ethyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate
Traditional Name2-{[3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoyl]oxy}ethyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate
SMILESCC(C)(C)C1=C(O)C=CC(=C1)C(C)(CC(=O)OCCOC(=O)CC(C)(C1=CC(=C(O)C=C1)C(C)(C)C)C1=CC(=C(O)C=C1)C(C)(C)C)C1=CC(=C(O)C=C1)C(C)(C)C
InChI IdentifierInChI=1S/C50H66O8/c1-45(2,3)35-25-31(15-19-39(35)51)49(13,32-16-20-40(52)36(26-32)46(4,5)6)29-43(55)57-23-24-58-44(56)30-50(14,33-17-21-41(53)37(27-33)47(7,8)9)34-18-22-42(54)38(28-34)48(10,11)12/h15-22,25-28,51-54H,23-24,29-30H2,1-14H3
InChI KeyJOWXNCPELQZFHF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as bisphenols. These are methylenediphenols, HOC6H4CH2C6H4OH, commonly p,p-methylenediphenol, and their substitution products (generally derived from condensation of two equivalent amounts of a phenol with an aldehyde or ketone).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentBisphenols
Alternative Parents
Substituents
  • Bisphenol
  • Phenylpropane
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility7.0e-05 g/LALOGPS
logP8.39ALOGPS
logP12.64ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)9.52ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.52 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity253.32 m³·mol⁻¹ChemAxon
Polarizability91.62 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009300800-dfa63683e870ad4a8166Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014s-0009200200-b3ad7f81e9488eb36351Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ri-0009000000-f2eeefc8a8d48636e4f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00l6-0009100400-3d9bcecdfa7e2b5569a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0009200100-dac57dde656195f38c09Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0159-0009000000-cbcee6f71fcbd763c851Spectrum
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 ID122891
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available