2-Propenoic acid, 2-[1-[3,5-bis(1,1-dimethylpropyl)-2-h ydroxyphenyl]ethyl]-4,6-bis(1,1-d imethylpropyl)phenyl ester (CHEM009698)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:09:41 UTC
Update Date2016-11-09 01:14:03 UTC
Accession NumberCHEM009698
Identification
Common Name2-Propenoic acid, 2-[1-[3,5-bis(1,1-dimethylpropyl)-2-h ydroxyphenyl]ethyl]-4,6-bis(1,1-d imethylpropyl)phenyl ester
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-{1-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl}-4,6-bis(2-methylbutan-2-yl)phenyl prop-2-enoic acidGenerator
Chemical FormulaC37H56O3
Average Molecular Mass548.852 g/mol
Monoisotopic Mass548.423 g/mol
CAS Registry Number123968-25-2
IUPAC Name2-{1-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl}-4,6-bis(2-methylbutan-2-yl)phenyl prop-2-enoate
Traditional Name2-{1-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl}-4,6-bis(2-methylbutan-2-yl)phenyl prop-2-enoate
SMILESCCC(C)(C)C1=CC(C(C)C2=C(OC(=O)C=C)C(=CC(=C2)C(C)(C)CC)C(C)(C)CC)=C(O)C(=C1)C(C)(C)CC
InChI IdentifierInChI=1S/C37H56O3/c1-15-31(38)40-33-28(21-26(35(9,10)17-3)23-30(33)37(13,14)19-5)24(6)27-20-25(34(7,8)16-2)22-29(32(27)39)36(11,12)18-4/h15,20-24,39H,1,16-19H2,2-14H3
InChI KeySTLLXWLDRUVCHL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Sesquiterpenoid
  • Diphenylmethane
  • Phenol ester
  • Phenylpropane
  • Phenoxy compound
  • Phenol
  • Acrylic acid ester
  • Benzenoid
  • Monocyclic benzene moiety
  • Acrylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • 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 Solubility6.7e-06 g/LALOGPS
logP9.43ALOGPS
logP12.6ChemAxon
logS-7.9ALOGPS
pKa (Strongest Acidic)11.08ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity171.17 m³·mol⁻¹ChemAxon
Polarizability66.72 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, Positivesplash10-0002-4010690000-9f85bcbd665b75e361bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6s-6020920000-bd7fa1c5833e15204574Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-8040920000-6c1f2eb4f50f3ce277f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1020490000-65e13476933be8bf12f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-4050940000-5b6659c1e32f45b24fdcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ff0-6090810000-edb8234fe67cf1e9adfbSpectrum
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 ID10907737
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available