Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:29 UTC
Update Date2022-03-07 02:53:27 UTC
HMDB IDHMDB0032737
Secondary Accession Numbers
  • HMDB32737
Metabolite Identification
Common Name2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane
Description2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane, also known as 2,2-bis(4-glycidyloxyphenyl)propane, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane.
Structure
Data?1563862300
Synonyms
ValueSource
2,2-Bis(4-glycidyloxyphenyl)propaneKegg
2, 2-Bis(4'-glycidyloxyphenyl)propaneHMDB
2, 2-Bis(4-glycidyloxyphenyl)propaneHMDB
2, 2-Bis(4-hydroxyphenyl)propane diglycidyl etherHMDB
2, 2-Bis(P-glycidyloxyphenyl)propaneHMDB
2, 2-Bis(P-hydroxyphenyl)propane diglycidyl etherHMDB
2, 2-Bis(P-hydroxyphenyl)propane, diglycidyl etherHMDB
2,2'-[(1-Methylethylidene)bis(4,1-phenyleneoxymethylene)]bisoxirane, 9ciHMDB
2,2-Bis(4'-glycidyloxyphenyl)propaneHMDB
2,2-Bis(4-(2,3-epoxypropoxy)phenyl)-propaneHMDB
2,2-Bis(4-(2,3-epoxypropoxy)phenyl)propaneHMDB, MeSH
2,2-Bis(4-(2,3-epoxypropyloxy)phenyl)propaneHMDB
2,2-Bis(4-hydroxyphenyl)propane diglycidyl etherHMDB
2,2-Bis(4-hydroxyphenyl)propane, diglycidyl etherHMDB
2,2-Bis(P-(2,3-epoxypropoxy)phenyl)-propaneHMDB
2,2-Bis(P-(2,3-epoxypropoxy)phenyl)propaneHMDB
2,2-Bis(P-glycidyloxyphenyl)propaneHMDB, MeSH
2,2-Bis(P-hydroxyphenyl)propane diglycidyl etherHMDB
2,2-Bis(P-hydroxyphenyl)propane, diglycidyl etherHMDB
2,2-Bis(phenyl-4-glycidoxy)propaneHMDB
2,2-Bis[(P-2,3-epoxypropoxy)phenyl]-propaneHMDB
2,2-Bis[4-(2,3-epoxypropoxy)phenyl]-propaneHMDB
2,2-Bis[4-(2,3-epoxypropyloxy)phenyl]propaneHMDB
2,2-Bis[4-(glycidyloxy)phenyl]propaneHMDB
2,2-Bis[P-(2,3-epoxypropoxy)phenyl]-propaneHMDB
2,2-Bis[P-(2,3-epoxypropoxy)phenyl]propaneHMDB
2,2-[Bis(4-glycidyloxyphenyl)]propaneHMDB
4, 4'-Dihydroxydiphenyldimethylmethane diglycidyl etherHMDB
4, 4'-Isopropylidenediphenol diglycidyl etherHMDB
4,4'-Bis(2, 3-epoxypropoxy)diphenyldimethylmethaneHMDB
4,4'-Bis(2,3-epoxypropoxy)diphenyldimethylmethaneHMDB
4,4'-Dihydroxydiphenyldimethylmethane diglycidyl etherHMDB
4,4'-Isopropylidenebis(1-(2,3-epoxypropoxy)benzene)HMDB
4,4'-Isopropylidenebis[1-(2,3-epoxypropoxy)benzene]HMDB
4,4'-Isopropylidenediphenol diglycidyl etherHMDB
Araldite gy 250HMDB, MeSH
BADGEHMDB
Bis(4-glycidyloxyphenyl)dimethyamethaneHMDB
Bis(4-glycidyloxyphenyl)dimethylmethaneHMDB
Bis(4-hydroxyphenyl)dimethylmethane diglycidyl etherHMDB
Bisphenol a diglycidyl etherHMDB
Bis[4-(2,3-epoxypropoxy)phenyl]propaneHMDB
BpdgeHMDB
DGEBAHMDB, MeSH
DgebpaHMDB, MeSH
Dian diglycidyl etherHMDB
Dian-bis-glycidyletherHMDB
Diglycidyl bisphenol aHMDB
Diglycidyl bisphenol a etherHMDB
Diglycidyl diphenylolpropane etherHMDB
Diglycidyl ether OF 2, 2-bis(4-hydroxyphenyl)propaneHMDB
Diglycidyl ether OF 2, 2-bis(P-hydroxyphenyl)propaneHMDB
Diglycidyl ether OF 2,2-bis(4-hydroxyphenyl)propaneHMDB
Diglycidyl ether OF 2,2-bis(P-hydroxyphenyl)propaneHMDB
Diglycidyl ether OF 4, 4'-isopropylidenediphenolHMDB
Diglycidyl ether OF 4,4'-isopropylidenediphenolHMDB
Diglycidyl ether OF bisphenol aHMDB
Diomethane diglycidyl etherHMDB
Epi-rez 508HMDB
Epi-rez 510HMDB
Epophen el 5HMDB
Epoxide aHMDB
Isphenol a, diglycidyl etherHMDB
Oligomer 340HMDB
P,P'-dihydroxydiphenyldimethylmethane diglycidyl etherHMDB
Propane, 2,2-bis (P-(2,3-epoxypropoxy)phenyl)HMDB
Chemical FormulaC21H24O4
Average Molecular Weight340.4129
Monoisotopic Molecular Weight340.167459256
IUPAC Name2-(4-{2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl}phenoxymethyl)oxirane
Traditional Namebisphenol A diglycidyl ether
CAS Registry Number1675-54-3
SMILES
CC(C)(C1=CC=C(OCC2CO2)C=C1)C1=CC=C(OCC2CO2)C=C1
InChI Identifier
InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3
InChI KeyLCFVJGUPQDGYKZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Phenylpropane
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point43 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility3.68 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00082 g/LALOGPS
logP4.67ALOGPS
logP4.02ChemAxon
logS-5.6ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.52 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity105.73 m³·mol⁻¹ChemAxon
Polarizability38.23 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+180.33531661259
DarkChem[M-H]-181.631661259
DeepCCS[M+H]+181.17730932474
DeepCCS[M-H]-178.8230932474
DeepCCS[M-2H]-212.83430932474
DeepCCS[M+Na]+188.06230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propaneCC(C)(C1=CC=C(OCC2CO2)C=C1)C1=CC=C(OCC2CO2)C=C13535.8Standard polar33892256
2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propaneCC(C)(C1=CC=C(OCC2CO2)C=C1)C1=CC=C(OCC2CO2)C=C12709.7Standard non polar33892256
2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propaneCC(C)(C1=CC=C(OCC2CO2)C=C1)C1=CC=C(OCC2CO2)C=C12877.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane GC-MS (Non-derivatized) - 70eV, Positivesplash10-00mo-2494000000-ebd71e011809fe70dfb82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane 10V, Positive-QTOFsplash10-0006-1029000000-e28b203192c1f603e0432017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane 20V, Positive-QTOFsplash10-0a4l-9145000000-e62244f99050679a57ee2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane 40V, Positive-QTOFsplash10-0a6u-7190000000-3ca9599a89adba6538ef2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane 10V, Negative-QTOFsplash10-000i-0069000000-baecd869b395ac6c9dfc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane 20V, Negative-QTOFsplash10-001i-1090000000-71adcfb728a57e4af5fb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane 40V, Negative-QTOFsplash10-004l-3090000000-cdb4c5bd52c1a2eedba02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane 10V, Positive-QTOFsplash10-000f-0639000000-a29f7007b37ab79344802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane 20V, Positive-QTOFsplash10-08mu-1509000000-bfcd2b4a13631611e5532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane 40V, Positive-QTOFsplash10-014i-0952000000-7751d22758879843d6df2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane 10V, Negative-QTOFsplash10-003r-1091000000-a27aeba1dd58b1439f842021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane 20V, Negative-QTOFsplash10-0a4i-9000000000-94e7c9104203e11cea172021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane 40V, Negative-QTOFsplash10-004i-0090000000-be1c61a71a0d10708e372021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010699
KNApSAcK IDNot Available
Chemspider ID2199
KEGG Compound IDC14348
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2286
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1310551
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .