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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:21 UTC
Update Date2023-02-21 17:21:58 UTC
HMDB IDHMDB0032355
Secondary Accession Numbers
  • HMDB32355
Metabolite Identification
Common Name(+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one
Description(+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one is a fruity, melon, and tobacco tasting compound. Based on a literature review very few articles have been published on (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one.
Structure
Data?1677000118
Synonyms
ValueSource
(e)-5-Isopropyl-8-methylnona-6,8-dien-2-oneHMDB
(R-(e))-5-Isopropyl-8-methylnona-6,8-dien-2-oneHMDB
8-Methyl-5-(1-methylethyl)-(e)-6,8-nonadien-2-oneHMDB
8-Methyl-5-isopropyl-6,8-nonadiene-2-oneHMDB
SolanoneHMDB
Chemical FormulaC13H22O
Average Molecular Weight194.3132
Monoisotopic Molecular Weight194.167065326
IUPAC Name(6E)-8-methyl-5-(propan-2-yl)nona-6,8-dien-2-one
Traditional Name(6E)-5-isopropyl-8-methylnona-6,8-dien-2-one
CAS Registry Number2278-53-7
SMILES
CC(C)C(CCC(C)=O)\C=C\C(C)=C
InChI Identifier
InChI=1S/C13H22O/c1-10(2)6-8-13(11(3)4)9-7-12(5)14/h6,8,11,13H,1,7,9H2,2-5H3/b8-6+
InChI KeyPQDRXUSSKFWCFA-SOFGYWHQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point238.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility11.33 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.887 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB009655
KNApSAcK IDNot Available
Chemspider ID4477935
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5319691
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1513991
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .