phlorisobutyrophenone (CHEM042367)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 02:00:02 UTC
Update Date2016-11-09 01:22:39 UTC
Accession NumberCHEM042367
Identification
Common Namephlorisobutyrophenone
ClassSmall Molecule
DescriptionA 2-acylphloroglucinol in which the acyl group is specified as isobutyryl.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-Isobutanoyl-2,4,6-trihydroxybenzeneChEBI
1-Isobutyryl-2,4,6-trihydroxybenzeneChEBI
2-IsobutanoylphloroglucinolChEBI
PhlorisobutanophenoneChEBI
PhlorisobutyrophenoneChEBI
2-Methyl-1-(2,4,6-trihydroxyphenyl)-1-propanoneKegg
UTX-52MeSH
2-Methyl-1-(2,4,6-trihydroxyphenyl)propan-1-oneChEBI
Chemical FormulaC10H12O4
Average Molecular Mass196.202 g/mol
Monoisotopic Mass196.074 g/mol
CAS Registry NumberNot Available
IUPAC Name2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one
Traditional Name2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one
SMILESCC(C)C(=O)C1=C(O)C=C(O)C=C1O
InChI IdentifierInChI=1S/C10H12O4/c1-5(2)10(14)9-7(12)3-6(11)4-8(9)13/h3-5,11-13H,1-2H3
InChI KeyBNEBXEZRBLYBCZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Acylphloroglucinol derivative
  • Benzenetriol
  • Phloroglucinol derivative
  • Phenylpropane
  • Aryl alkyl ketone
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • 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 Solubility3.17 g/LALOGPS
logP1.8ALOGPS
logP3.16ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)7.96ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.6 m³·mol⁻¹ChemAxon
Polarizability19.44 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-a62414daad47a0fe8388Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-4900000000-6bd396012daef02e2a07Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05i3-9500000000-4640bcc49a8008786453Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-139121b8eb1d8022300bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1900000000-17e67236ee864c47ddefSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-4900000000-8484e065521afea6d65aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-3fa6590d885bd1307480Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-0900000000-7b6ac0b56e84f93d4dd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00nf-9200000000-bab0c3ff031da36c4498Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-5900000000-14aa7c9618a213db05f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-716cec9f3dc9566eef62Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxu-9700000000-9e3bd7c790d78a12ef2eSpectrum
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 IDHMDB0304461
FooDB IDFDB031107
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-7104
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4483791
ChEBI ID133419
PubChem Compound ID5326317
Kegg Compound IDC07351
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10336650
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=15649510
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=15652570
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22166201
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=2347013
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=23600727
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=26169681
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=27577056
9.