Malonoben (CHEM026655)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:09:06 UTC
Update Date2016-11-09 01:18:18 UTC
Accession NumberCHEM026655
Identification
Common NameMalonoben
ClassSmall Molecule
DescriptionMalonoben is an Agricultural acaricide, now supersede
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(3,5-Di-t-butyl-4-hydroxybenzylidene)malononitrileHMDB
(3,5-Di-tert-butyl-4-hydroxy-benzylidene)malononitrileHMDB
(3,5-Di-tert-butyl-4-hydroxybenzylidene)-malononitrileHMDB
2,6-Di-tert-butyl-4-(2,2-dicyanovinyl)phenolHMDB
2-(3,5-Di-tert-butyl-4-hydroxybenzylidene)malononitrileHMDB
3,5-Di-t-butyl-4-hydroxy-benzylidenemalononitrileHMDB
3,5-Di-tert-butyl-4-hydroxybenzilidenemalononitrileHMDB
3,5-Di-tert-butyl-4-hydroxybenzylidene-malononitrileHMDB
SF 6847HMDB
[[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]propanedinitrile, 9ciHMDB
Tyrphostin a9MeSH
Chemical FormulaC18H22N2O
Average Molecular Mass282.380 g/mol
Monoisotopic Mass282.173 g/mol
CAS Registry Number10537-47-0
IUPAC Name2-[(3,5-di-tert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile
Traditional Name2-[(3,5-di-tert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile
SMILESCC(C)(C)C1=CC(C=C(C#N)C#N)=CC(=C1O)C(C)(C)C
InChI IdentifierInChI=1S/C18H22N2O/c1-17(2,3)14-8-12(7-13(10-19)11-20)9-15(16(14)21)18(4,5)6/h7-9,21H,1-6H3
InChI KeyMZOPWQKISXCCTP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Phenol
  • Nitrile
  • Carbonitrile
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.0056 g/LALOGPS
logP5.47ALOGPS
logP4.96ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)8.79ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area67.81 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity86.41 m³·mol⁻¹ChemAxon
Polarizability32.57 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-2190000000-6dc9933ae3f0f35d5761Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0079-7398000000-8bdef250059f7c2d37a7Spectrum
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
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-000i-3980000000-dc67e28bf67c9f799108Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-03dj-0930000000-dd3a00c3026cef3df28cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-8e4c34f669d44a715ff8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0560-0090000000-fbca0da0d0a64fb489f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-2290000000-df11bc58a3a41f87aa4dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-0cc6ed32a18e26122b25Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-51e82b58663f10fbec4aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f9t-1190000000-975ed68e963542428b2fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-003r-0090000000-7f246da144c0720c0aa8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003r-2190000000-179ba52afb151af6eec3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0600-4920000000-5d3748f532e4cf0d77b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-3a842f545d21389ac050Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-3a842f545d21389ac050Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0090000000-0fa50ff501577e67d4adSpectrum
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 IDHMDB0031799
FooDB IDFDB008472
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSF-6847
Chemspider ID5412
ChEBI IDNot Available
PubChem Compound ID5614
Kegg Compound IDC19039
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.