BUTTER ACIDS (CHEM004889)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:56:00 UTC
Update Date2016-11-09 01:09:26 UTC
Accession NumberCHEM004889
Identification
Common NameBUTTER ACIDS
ClassSmall Molecule
DescriptionButter acids is found in milk and milk products. Butter acids is a flavouring ingredient for baked goods, ice cream, puddings, imitation dairy products, nonalcoholic beverages and candies.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4,4'-(1-Methylethylidene)bis(2,3,5,6-tetrachloro-phenolHMDB
FEMA 2171HMDB
Isopropylidene bis-tetrachlorophenolHMDB
Chemical FormulaC15H8Cl8O2
Average Molecular Mass503.847 g/mol
Monoisotopic Mass499.803 g/mol
CAS Registry Number85536-25-0
IUPAC Name2,3,5,6-tetrachloro-4-[2-(2,3,5,6-tetrachloro-4-hydroxyphenyl)propan-2-yl]phenol
Traditional Name2,3,5,6-tetrachloro-4-[2-(2,3,5,6-tetrachloro-4-hydroxyphenyl)propan-2-yl]phenol
SMILESCC(C)(C1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl
InChI IdentifierInChI=1S/C15H8Cl8O2/c1-15(2,3-5(16)9(20)13(24)10(21)6(3)17)4-7(18)11(22)14(25)12(23)8(4)19/h24-25H,1-2H3
InChI KeyOJTHLNYBRBMCBW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as bisphenols. These are methylenediphenols, HOC6H4CH2C6H4OH, commonly p,p-methylenediphenol, and their substitution products (generally derived from condensation of two equivalent amounts of a phenol with an aldehyde or ketone).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentBisphenols
Alternative Parents
Substituents
  • Bisphenol
  • Phenylpropane
  • 3-halophenol
  • 2-halophenol
  • 3-chlorophenol
  • 2-chlorophenol
  • Chlorobenzene
  • Halobenzene
  • Phenol
  • Aryl halide
  • Aryl chloride
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organochloride
  • Organohalogen 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 Solubility3.5e-06 g/LALOGPS
logP8.55ALOGPS
logP8.88ChemAxon
logS-8.2ALOGPS
pKa (Strongest Acidic)5.16ChemAxon
pKa (Strongest Basic)-8.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity117.71 m³·mol⁻¹ChemAxon
Polarizability41.62 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fe3-2050920000-1b75fd351f8f28b371f2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00e9-9003005000-5ab2e695c11a764fabb1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000090000-45aaf561c0b6af285064Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000090000-aece6d705423b0099e71Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ul0-0090210000-25c4ecc993b3727542e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0020900000-3f4e7afaf8310feebb9dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000900000-92009bdc278eb69e1c70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004j-0290800000-1e817175a0288b28efa0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-405ddc6757ca18006f66Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000900000-405ddc6757ca18006f66Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-0020900000-8fce34092fa573271aeeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000090000-61c9339e285fa544aae4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000090000-61c9339e285fa544aae4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0una-0004930000-142cfbcc3d8a17b50561Spectrum
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 IDHMDB0039842
FooDB IDFDB019496
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID77143
ChEBI IDNot Available
PubChem Compound ID85536
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.