Back to Compounds

Showing Compound (6Z,9Z)-6,9-Pentadecadien-2-one (FDB019154)

Record Information
Version1.0
Creation date2010-04-08 22:14:10 UTC
Update date2019-11-26 03:17:10 UTC
Primary IDFDB019154
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(6Z,9Z)-6,9-Pentadecadien-2-one
Description(6Z,9Z)-6,9-Pentadecadien-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 (6Z,9Z)-6,9-Pentadecadien-2-one has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), green tea, herbal tea, herbs and spices, and black tea. This could make (6Z,9Z)-6,9-pentadecadien-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (6Z,9Z)-6,9-Pentadecadien-2-one.
CAS Number78405-86-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.00049 g/LALOGPS
logP5.52ALOGPS
logP4.97ChemAxon
logS-5.6ALOGPS
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 Count10ChemAxon
Refractivity73.67 m³·mol⁻¹ChemAxon
Polarizability28.06 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H26O
IUPAC name(6E,9Z)-pentadeca-6,9-dien-2-one
InChI IdentifierInChI=1S/C15H26O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h7-8,10-11H,3-6,9,12-14H2,1-2H3/b8-7-,11-10+
InChI KeyPBWOSGBKOJCBNQ-QEFCTBRHSA-N
Isomeric SMILESCCCCC\C=C/C\C=C\CCCC(C)=O
Average Molecular Weight222.3663
Monoisotopic Molecular Weight222.198365454
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

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(6Z,9Z)-6,9-Pentadecadien-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9400000000-c110be4ffb63e1f15691Spectrum
Predicted GC-MS(6Z,9Z)-6,9-Pentadecadien-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-0190000000-2f4c6bf3d3e41c1636422016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-060r-9850000000-061b2d725f71e5221f232016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k96-9300000000-7550072f936f171832f92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-cdd7f0195f1c9bb573eb2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2290000000-1d90132c04d1f80a5ff52016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9210000000-d26bc6936e9dcac2e3c32016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0560-9310000000-b39772ea321aba62448f2021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0apj-9100000000-7843b1fd52f6cf6fa2d52021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-069v-9000000000-e0aea2c5dc24f9dbc0072021-09-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-ab61d8a2af41e6ed2e492021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2090000000-39198e7f0d8fea31736e2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9200000000-18111c8e781fd65a47582021-09-25View Spectrum
NMRNot Available
ChemSpider ID30777353
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6440609
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39538
CRC / DFC (Dictionary of Food Compounds) IDLSM06-Y:LSM07-Z
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 IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference