Phenol, tetrapropylene-, barium salt, overbased (CHEM015084)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:43:07 UTC
Update Date2016-11-09 01:15:08 UTC
Accession NumberCHEM015084
Identification
Common NamePhenol, tetrapropylene-, barium salt, overbased
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Barium(2+) ion bis(4-(4,6,8-trimethylnonan-2-yl)benzen-1-olic acid)Generator
Chemical FormulaC36H58BaO2
Average Molecular Mass660.185 g/mol
Monoisotopic Mass660.349 g/mol
CAS Registry Number78330-15-1
IUPAC Namebarium(2+) ion bis(4-(4,6,8-trimethylnonan-2-yl)benzen-1-olate)
Traditional Namebarium(2+) ion bis(4-(4,6,8-trimethylnonan-2-yl)benzenolate)
SMILES[Ba++].CC(C)CC(C)CC(C)CC(C)C1=CC=C([O-])C=C1.CC(C)CC(C)CC(C)CC(C)C1=CC=C([O-])C=C1
InChI IdentifierInChI=1S/2C18H30O.Ba/c2*1-13(2)10-14(3)11-15(4)12-16(5)17-6-8-18(19)9-7-17;/h2*6-9,13-16,19H,10-12H2,1-5H3;/q;;+2/p-2
InChI KeySUIBPORCFCTGBX-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenoxides. These are salts or analogous metal derivatives of phenols.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenoxides
Direct ParentPhenoxides
Alternative Parents
Substituents
  • Phenoxide
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkNot Available
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 Solubility1.4e-05 g/LALOGPS
logP9.31ALOGPS
logP6.44ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)10.27ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.06 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity94.03 m³·mol⁻¹ChemAxon
Polarizability32.23 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available