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Showing Compound (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one (FDB009655)

Record Information
Version1.0
Creation date2010-04-08 22:08:44 UTC
Update date2018-05-28 23:25:08 UTC
Primary IDFDB009655
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number2278-53-7
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
(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
(E)-5-Isopropyl-8-methylnona-6,8-dien-2-onebiospider
(R-(E))-5-Isopropyl-8-methylnona-6,8-dien-2-onebiospider
6,8-Nonadien-2-one, 8-methyl-5-(1-methylethyl)-, (E)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP4.04ALOGPS
logP3.63ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)19.64ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity62.97 m³·mol⁻¹ChemAxon
Polarizability24.36 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H22O
IUPAC name(6E)-8-methyl-5-(propan-2-yl)nona-6,8-dien-2-one
InChI IdentifierInChI=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
Isomeric SMILESCC(C)C(CCC(C)=O)\C=C\C(C)=C
Average Molecular Weight194.3132
Monoisotopic Molecular Weight194.167065326
Classification
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
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9300000000-a1108ec371ac85a49997Spectrum
Predicted GC-MS(+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0900000000-b921b27767a88663057b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-4900000000-0224f4b2d4320bf2622b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9200000000-b2920045038dae0e2d452017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-b096e71be111b97f400b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2900000000-fa98cf80c3f6b6bc725e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9400000000-e2a02e5295bf096add782017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-f4ac9f2710ef63610b812021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-7900000000-6ed8f0dfee469bbf776e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9200000000-d18d0d55eefa9c2d46102021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0apj-9600000000-1dcc26cc85fa646687392021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ls-9300000000-dfa41e486d3d33760a8a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9000000000-6829a48ba5f37698b2ba2021-09-24View Spectrum
NMRNot Available
ChemSpider ID4477935
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5319691
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32355
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1927
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1513991
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tobacco
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
melon
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference