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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:23 UTC
Update Date2023-02-21 17:21:00 UTC
HMDB IDHMDB0031617
Secondary Accession Numbers
  • HMDB31617
Metabolite Identification
Common NameBenzylideneacetone
DescriptionBenzylideneacetone, also known as trans-benzalacetone, belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Benzylideneacetone is a sweet, almond, and anise tasting compound. Benzylideneacetone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Benzylideneacetone.
Structure
Thumb
Synonyms
Chemical FormulaC10H10O
Average Molecular Weight146.1858
Monoisotopic Molecular Weight146.073164942
IUPAC Name(3E)-4-phenylbut-3-en-2-one
Traditional NameBENZ
CAS Registry Number122-57-6
SMILES
CC(=O)\C=C\C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
InChI KeyBWHOZHOGCMHOBV-BQYQJAHWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point41.5 °CNot Available
Boiling Point262.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1345 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.07Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB008255
KNApSAcK IDNot Available
Chemspider ID21106584
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBenzylideneacetone
METLIN IDNot Available
PubChem Compound637759
PDB IDNot Available
ChEBI ID78399
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1291231
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.. .