Phenol, 4,4',4''-(1-methyl-1-propanyl-3-ylidene)tris[2-cyclohexyl-5-methyl- (CHEM009393)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:04:07 UTC
Update Date2016-11-09 01:13:59 UTC
Accession NumberCHEM009393
Identification
Common NamePhenol, 4,4',4''-(1-methyl-1-propanyl-3-ylidene)tris[2-cyclohexyl-5-methyl-
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC43H58O3
Average Molecular Mass622.934 g/mol
Monoisotopic Mass622.439 g/mol
CAS Registry Number111850-25-0
IUPAC Name4-[4,4-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-cyclohexyl-5-methylphenol
Traditional Name4-[4,4-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-cyclohexyl-5-methylphenol
SMILESCC(CC(C1=CC(C2CCCCC2)=C(O)C=C1C)C1=CC(C2CCCCC2)=C(O)C=C1C)C1=CC(C2CCCCC2)=C(O)C=C1C
InChI IdentifierInChI=1S/C43H58O3/c1-27(34-24-37(41(44)21-28(34)2)31-14-8-5-9-15-31)20-40(35-25-38(42(45)22-29(35)3)32-16-10-6-11-17-32)36-26-39(43(46)23-30(36)4)33-18-12-7-13-19-33/h21-27,31-33,40,44-46H,5-20H2,1-4H3
InChI KeyPRMDDINQJXOMDC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids
Sub ClassCinnamylphenols
Direct ParentCinnamylphenols
Alternative Parents
Substituents
  • Cinnamylphenol
  • Cyclofarsesane sesquiterpenoid
  • Sesquiterpenoid
  • Diphenylmethane
  • Cyclohexylphenol
  • M-cresol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 Solubility1.4e-05 g/LALOGPS
logP8.91ALOGPS
logP13.64ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)10.21ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity193.83 m³·mol⁻¹ChemAxon
Polarizability75.56 ųChemAxon
Number of Rings6ChemAxon
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, Positivesplash10-00di-1000129000-175bcd762c20bd045168Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kh9-2231593000-a91f15d16eb71ff48d6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-4010291000-4aa5ba0475b38bd36891Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000009000-c3ac9281b9fa8e69619eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0000019000-2bdd9154e308f0738435Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0543-2012494000-50d3ab6e87dffe6ca85dSpectrum
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 ID14228559
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available