1,2-Diphenylcyclobutane (CHEM026665)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:09:36 UTC
Update Date2016-11-09 01:18:18 UTC
Accession NumberCHEM026665
Identification
Common Name1,2-Diphenylcyclobutane
ClassSmall Molecule
DescriptionA member of the class of cyclobutanes that is cyclobutane in which a hydrogen at positions 1 and 2 is replaced by a phenyl group.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2-Phenylcyclobutyl)benzeneChEBI
1,1'-(Cyclobutane-1,2-diyl)dibenzeneChEBI
(1-Methylpropane-1,3-diyl)dibenzeneHMDB
(3-Phenylbutyl)benzeneHMDB
1,1'-(1,2-Cyclobutanediyl)bisbenzene, 9ciHMDB
1,1'-(1-Methyl-1,3-propanediyl)bis-(R)-benzeneHMDB
1,1'-(1-Methyl-1,3-propanediyl)bis-benzeneHMDB
1,3-Diphenyl-butaneHMDB
1,3-DiphenylbutaneHMDB
Butane, 1,3-diphenyl-, (+)HMDB
Butane, 1,3-diphenyl-, (-)HMDB
cis-1,2-DiphenylcyclobutaneHMDB
EthanesulfonamideHMDB
Chemical FormulaC16H16
Average Molecular Mass208.298 g/mol
Monoisotopic Mass208.125 g/mol
CAS Registry Number3018-21-1
IUPAC Name(2-phenylcyclobutyl)benzene
Traditional Name(2-phenylcyclobutyl)benzene
SMILESC1CC(C1C1=CC=CC=C1)C1=CC=CC=C1
InChI IdentifierInChI=1S/C16H16/c1-3-7-13(8-4-1)15-11-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChI KeyAERGGMDNGDDGPI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • Benzenoid
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • 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 Solubility0.00019 g/LALOGPS
logP5.2ALOGPS
logP4.62ChemAxon
logS-6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity67.69 m³·mol⁻¹ChemAxon
Polarizability25.06 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0v03-4900000000-661022813a2a15c85c22Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0190000000-37c7f7cb11f84a74b2e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2790000000-ce772ad31f797028c427Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fu6-4900000000-e6faffc1b687a78589d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-3a204ac2f2d836370f90Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-7a0e5a30364162d509e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-4930000000-ca321e4369bb0f2db4d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-970ab7ffdcf03f414039Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-3b8c29cb83b5bd2a3444Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-2940000000-8edad7608e0a3a7a5c16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0190000000-3502db5d0f6547d41a0bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2490000000-eaf98b9eef564e193d6dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9400000000-4b0100f2ad484cd6ecdaSpectrum
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 IDHMDB0031821
FooDB IDFDB008499
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID124044
ChEBI ID151035
PubChem Compound ID140640
Kegg Compound IDC14467
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11485868
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=12611662
3. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.