2(3H)-Benzofuranone, 3-[2-(acetyloxy)-5-(1,1,3,3-tetramethylbutyl)phenyl]-5-(1,1,3,3-tetramethylbutyl)- (CHEM010959)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:30:41 UTC
Update Date2016-11-09 01:14:18 UTC
Accession NumberCHEM010959
Identification
Common Name2(3H)-Benzofuranone, 3-[2-(acetyloxy)-5-(1,1,3,3-tetramethylbutyl)phenyl]-5-(1,1,3,3-tetramethylbutyl)-
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-[2-oxo-5-(2,4,4-Trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl acetic acidGenerator
Chemical FormulaC32H44O4
Average Molecular Mass492.700 g/mol
Monoisotopic Mass492.324 g/mol
CAS Registry Number216698-07-6
IUPAC Name2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl acetate
Traditional Name2-[2-oxo-5-(2,4,4-trimethylpentan-2-yl)-3H-1-benzofuran-3-yl]-4-(2,4,4-trimethylpentan-2-yl)phenyl acetate
SMILESCC(=O)OC1=C(C=C(C=C1)C(C)(C)CC(C)(C)C)C1C(=O)OC2=C1C=C(C=C2)C(C)(C)CC(C)(C)C
InChI IdentifierInChI=1S/C32H44O4/c1-20(33)35-25-14-12-21(31(8,9)18-29(2,3)4)16-23(25)27-24-17-22(13-15-26(24)36-28(27)34)32(10,11)19-30(5,6)7/h12-17,27H,18-19H2,1-11H3
InChI KeyUHPDROGOQWZCNC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-phenylcoumarans. 1-phenylcoumarans are compounds containing a coumaran ring system substituted at the 1-position with phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassCoumarans
Sub Class1-phenylcoumarans
Direct Parent1-phenylcoumarans
Alternative Parents
Substituents
  • 1-phenylcoumaran
  • Phenol ester
  • Benzofuran
  • Phenylpropane
  • Phenoxy compound
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility2.6e-05 g/LALOGPS
logP8.69ALOGPS
logP8.77ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)11ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity145.44 m³·mol⁻¹ChemAxon
Polarizability57.24 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
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, Positivesplash10-0006-0010900000-e733eb5e2140beae3b3dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00e9-1012900000-b3f24ce55dc2151c3c28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ck9-4346900000-d8eb52511d07c879bd3dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000900000-07c4c7d5441660b45620Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-0000900000-0f54083d2756152a3d2fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05o4-1000900000-9581505eb2f93d3e82ffSpectrum
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 ID154218
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available