Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, thiodi-2,1-ethanediyl ester (CHEM012281)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:52:47 UTC
Update Date2016-11-09 01:14:32 UTC
Accession NumberCHEM012281
Identification
Common NameBenzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, thiodi-2,1-ethanediyl ester
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-[(2-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}ethyl)sulfanyl]ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoic acidGenerator
2-[(2-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}ethyl)sulphanyl]ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoateGenerator
2-[(2-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}ethyl)sulphanyl]ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoic acidGenerator
Chemical FormulaC38H58O6S
Average Molecular Mass642.940 g/mol
Monoisotopic Mass642.395 g/mol
CAS Registry Number41484-35-9
IUPAC Name2-[(2-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}ethyl)sulfanyl]ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate
Traditional Name2-[(2-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}ethyl)sulfanyl]ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)C1=CC(CCC(=O)OCCSCCOC(=O)CCC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C
InChI IdentifierInChI=1S/C38H58O6S/c1-35(2,3)27-21-25(22-28(33(27)41)36(4,5)6)13-15-31(39)43-17-19-45-20-18-44-32(40)16-14-26-23-29(37(7,8)9)34(42)30(24-26)38(10,11)12/h21-24,41-42H,13-20H2,1-12H3
InChI KeyVFBJXXJYHWLXRM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Fatty acid ester
  • Phenol
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Carboxylic acid ester
  • Sulfenyl compound
  • Thioether
  • Carboxylic acid derivative
  • Dialkylthioether
  • Hydrocarbon derivative
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Organic oxygen 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 Solubility5.8e-05 g/LALOGPS
logP7.87ALOGPS
logP10.34ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)10.45ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity187.46 m³·mol⁻¹ChemAxon
Polarizability78.14 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-029f-1069007000-3d7cc78ad6d14ea002d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03xr-1095001000-fbb7a0d7f8190daaf015Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-046r-5190000000-c046cb97f7a968001a4dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a73-0096004000-d7a1404c3a35519e151dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a70-1094000000-d67731301a9e87be5070Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-3094000000-09c06326666aa92169fcSpectrum
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 ID64883
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available