Back to Compounds

Showing Compound 5,5-Diisopropyl-2,2'-dimethylbiphenyl-3,3',4,4'-tetrone (FDB020578)

Record Information
Version1.0
Creation date2010-04-08 22:15:07 UTC
Update date2019-11-26 03:19:09 UTC
Primary IDFDB020578
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5,5-Diisopropyl-2,2'-dimethylbiphenyl-3,3',4,4'-tetrone
Description5,5-Diisopropyl-2,2'-dimethylbiphenyl-3,3',4,4'-tetrone belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review a small amount of articles have been published on 5,5-Diisopropyl-2,2'-dimethylbiphenyl-3,3',4,4'-tetrone.
CAS Number122548-31-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.017 g/LALOGPS
logP3.61ALOGPS
logP4.84ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-9.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area68.28 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity95.65 m³·mol⁻¹ChemAxon
Polarizability35.74 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H22O4
IUPAC name3-methyl-4-[2-methyl-3,4-dioxo-5-(propan-2-yl)cyclohexa-1,5-dien-1-yl]-6-(propan-2-yl)cyclohexa-3,5-diene-1,2-dione
InChI IdentifierInChI=1S/C20H22O4/c1-9(2)13-7-15(11(5)17(21)19(13)23)16-8-14(10(3)4)20(24)18(22)12(16)6/h7-10H,1-6H3
InChI KeyOTCZINUTVRBSEL-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1=CC(=C(C)C(=O)C1=O)C1=C(C)C(=O)C(=O)C(=C1)C(C)C
Average Molecular Weight326.3863
Monoisotopic Molecular Weight326.151809192
Classification
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Quinone
  • O-benzoquinone
  • Cyclic ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS5,5-Diisopropyl-2,2'-dimethylbiphenyl-3,3',4,4'-tetrone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-08gi-5197000000-7ce349c27b0b053df17cSpectrum
Predicted GC-MS5,5-Diisopropyl-2,2'-dimethylbiphenyl-3,3',4,4'-tetrone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5,5-Diisopropyl-2,2'-dimethylbiphenyl-3,3',4,4'-tetrone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0029000000-64b4180cd3cd077b28322015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05r9-4394000000-d954f8cd650abe2392962015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9320000000-ed18b7fde75addd882492015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-0ed2e82a4e2da245172f2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0029000000-869ddc593afb29bd00612015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-5193000000-811bd1b94262b6a2faf42015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-976dd6ecdf84064dc4ff2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0069000000-7e7aad515d19c43ec0762021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0690-0092000000-0cbcc15a73f3cc81940c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0029000000-e892e5dd23ec2fbaeb342021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0089000000-c1f3362e6ab65b08cce82021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02k9-3391000000-bac6221d7168345f64c72021-09-24View Spectrum
NMRNot Available
ChemSpider ID30777509
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40762
CRC / DFC (Dictionary of Food Compounds) IDMTZ84-Z:MTZ84-Z
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference