Record Information
Version1.0
Creation date2010-04-08 22:06:14 UTC
Update date2019-11-26 03:00:01 UTC
Primary IDFDB004433
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6,10-Dimethylundecan-2-one
Description6,10-dimethylundecan-2-one is a member of the class of compounds known as ketones. Ketones 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. 6,10-dimethylundecan-2-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 6,10-dimethylundecan-2-one can be found in tea, which makes 6,10-dimethylundecan-2-one a potential biomarker for the consumption of this food product.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
(1)-6,10-Dimethylundecan-2-onebiospider
2-Undecanone, 6,10-dimethyl-biospider
6,10-Dimethyl-2-undecanonebiospider
6,10-Dimethylundecan-2-onebiospider
Hexahydropseudoiononebiospider
Pseudoionone, hexahydro-biospider
Tetrahydrogeranylacetonebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.0011 g/LALOGPS
logP4.96ALOGPS
logP4.49ChemAxon
logS-5.3ALOGPS
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 Count8ChemAxon
Refractivity62.13 m³·mol⁻¹ChemAxon
Polarizability26.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H26O
IUPAC name6,10-dimethylundecan-2-one
InChI IdentifierInChI=1S/C13H26O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h11-12H,5-10H2,1-4H3
InChI KeyRBGLEUBCAJNCTR-UHFFFAOYSA-N
Isomeric SMILESCC(C)CCCC(C)CCCC(C)=O
Average Molecular Weight198.3449
Monoisotopic Molecular Weight198.198365454
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
OntologyNo ontology term
Physico-Chemical Properties - Experimental
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-MS6,10-Dimethylundecan-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9400000000-22b64ac819cd5b8b144fSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-0900000000-58d35298218b0bf2b7252016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001j-6900000000-5289f9bfaf905285c2162016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9200000000-50c1b2ef4dce8c90ac602016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-bc15c48e7e4cfa915a492016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-2900000000-cd2a87db2ee7eb46a9cd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9600000000-6128476ff6e3c36f3b4f2016-08-03View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID95495
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke ID6,10-DIMETHYL-UNDECAN-2-ONE
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
FoodReference
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).