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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:39 UTC
Update Date2022-03-07 02:53:23 UTC
HMDB IDHMDB0032589
Secondary Accession Numbers
  • HMDB32589
Metabolite Identification
Common Name1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone
Description1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone, also known as 4'-hydroxy-3'-isovalerylacetophenone, 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. Based on a literature review very few articles have been published on 1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone.
Structure
Data?1563862279
Synonyms
ValueSource
4'-Hydroxy-3'-isovalerylacetophenoneHMDB
4-Hydroxy-3-isovalerylacetophenoneHMDB
Chemical FormulaC13H16O3
Average Molecular Weight220.2643
Monoisotopic Molecular Weight220.109944378
IUPAC Name1-(5-acetyl-2-hydroxyphenyl)-3-methylbutan-1-one
Traditional Name1-(5-acetyl-2-hydroxyphenyl)-3-methylbutan-1-one
CAS Registry Number62458-64-4
SMILES
CC(C)CC(=O)C1=C(O)C=CC(=C1)C(C)=O
InChI Identifier
InChI=1S/C13H16O3/c1-8(2)6-13(16)11-7-10(9(3)14)4-5-12(11)15/h4-5,7-8,15H,6H2,1-3H3
InChI KeySXPHHWILAWXFLE-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
  • Butyrophenone
  • Acetophenone
  • Aryl alkyl ketone
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point94.5 - 96 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility323.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB010526
KNApSAcK IDC00022704
Chemspider ID26771417
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13308867
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1830391
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.. .