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Showing Compound (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one (FDB018669)

Record Information
Version1.0
Creation date2010-04-08 22:13:51 UTC
Update date2019-11-26 03:16:28 UTC
Primary IDFDB018669
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one
Description(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one has been detected, but not quantified in, citrus. This could make (+)-6-hydroxy-2,6-dimethyl-7-octen-4-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one.
CAS Number23007-34-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility2.85 g/LALOGPS
logP1.59ALOGPS
logP2.03ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)14.52ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity49.84 m³·mol⁻¹ChemAxon
Polarizability19.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H18O2
IUPAC name6-hydroxy-2,6-dimethyloct-7-en-4-one
InChI IdentifierInChI=1S/C10H18O2/c1-5-10(4,12)7-9(11)6-8(2)3/h5,8,12H,1,6-7H2,2-4H3
InChI KeyHPKAJXIDKBSLHJ-UHFFFAOYSA-N
Isomeric SMILESCC(C)CC(=O)CC(C)(O)C=C
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
Classification
Description Belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentBeta-hydroxy ketones
Alternative Parents
Substituents
  • Beta-hydroxy ketone
  • Tertiary alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-9000000000-2fcbd0ee75a510fbccffSpectrum
Predicted GC-MS(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0596-9410000000-c3f9bc9ec42df8d75d7fSpectrum
Predicted GC-MS(+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-4900000000-6a899f6df60df2ae39132016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zg3-9300000000-159b607059fa952697c42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldl-9000000000-057d97c2f93c26b4769c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3900000000-2494469e8c68ad827b492016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-9400000000-059cb6e284e4b9e8aad32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-067j-9000000000-876a35e658d3b25a82ff2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fy9-9200000000-f928b4e45dadfea0bc732021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-9100000000-7b4b50a24e2f04bdfd612021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar0-9100000000-e72d946566e95d82f7562021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3900000000-dda68988a0bd248ee4ae2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-9000000000-95b91e5b9ca992489aed2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-9000000000-ab74c78b085186a649d22021-09-24View Spectrum
NMRNot Available
ChemSpider ID455707
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID522417
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39149
CRC / DFC (Dictionary of Food Compounds) IDLMG77-A:LMG78-B
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
No data available in table
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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