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Showing Compound (E)-5-Nonen-2-one (FDB013312)

Record Information
Version1.0
Creation date2010-04-08 22:10:38 UTC
Update date2018-05-28 19:17:56 UTC
Primary IDFDB013312
Secondary Accession Numbers
  • FDB013308
Chemical Information
FooDB Name(E)-5-Nonen-2-one
Description5-Nonen-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. Thus, 5-nonen-2-one is considered to be an oxygenated hydrocarbon. 5-Nonen-2-one is a berry and fruity tasting compound. Based on a literature review very few articles have been published on 5-Nonen-2-one.
CAS Number27039-84-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(5E)-5-Nonen-2-onemanual
Predicted Properties
PropertyValueSource
Water Solubility0.45 g/LALOGPS
logP2.91ALOGPS
logP2.67ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)19.6ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity44.94 m³·mol⁻¹ChemAxon
Polarizability17.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H16O
IUPAC name(5E)-non-5-en-2-one
InChI IdentifierInChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h5-6H,3-4,7-8H2,1-2H3/b6-5+
InChI KeyRXFZCBZCGBDPDT-AATRIKPKSA-N
Isomeric SMILESCCC\C=C\CCC(C)=O
Average Molecular Weight140.2227
Monoisotopic Molecular Weight140.120115134
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 Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.09%; H 11.50%; O 11.41%DFC
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-MS5-Nonen-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9100000000-efcc280b386e4ea66120Spectrum
Predicted GC-MS5-Nonen-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5-Nonen-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006x-1900000000-0bb4f77d6c2988cf94022016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ec-9600000000-d20e41ead99cb670a3842016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ktf-9000000000-4b507bdc1cce3846ff1b2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-79cedfcc2aa473dc90a72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-4900000000-fc8f974d34e340f88a862016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9200000000-c4d8a4a69801cccee42e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-067l-9000000000-12cf6981c84d653b30fd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05nf-9000000000-4b89b7db1dc6009428142021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9000000000-08f5fb6731bcbaf3de1d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-c458f09e6091931ba80e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2900000000-308fe7582d87afe867a42021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-efa2f81f8cbecbc7410b2021-09-23View Spectrum
NMRNot Available
ChemSpider ID4515872
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5363537
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34761
CRC / DFC (Dictionary of Food Compounds) IDHSF30-A:HSF71-N
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1548391
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.
berry
  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