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Showing Compound 6-Hydroxy-4,6-dimethyl-3-hepten-2-one (FDB019378)

Record Information
Version1.0
Creation date2010-04-08 22:14:19 UTC
Update date2019-11-26 03:17:26 UTC
Primary IDFDB019378
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6-Hydroxy-4,6-dimethyl-3-hepten-2-one
Description6-Hydroxy-4,6-dimethyl-3-hepten-2-one belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 6-Hydroxy-4,6-dimethyl-3-hepten-2-one has been detected, but not quantified in, several different foods, such as herbs and spices, red bell peppers (Capsicum annuum), orange bell peppers (Capsicum annuum), yellow bell peppers (Capsicum annuum), and green bell peppers (Capsicum annuum). This could make 6-hydroxy-4,6-dimethyl-3-hepten-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6-Hydroxy-4,6-dimethyl-3-hepten-2-one.
CAS Number83348-17-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility5.51 g/LALOGPS
logP0.88ALOGPS
logP1.2ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)18.78ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.38 m³·mol⁻¹ChemAxon
Polarizability17.85 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H16O2
IUPAC name(3Z)-6-hydroxy-4,6-dimethylhept-3-en-2-one
InChI IdentifierInChI=1S/C9H16O2/c1-7(5-8(2)10)6-9(3,4)11/h5,11H,6H2,1-4H3/b7-5-
InChI KeyOAHJSCYHJQJALB-ALCCZGGFSA-N
Isomeric SMILESCC(=O)\C=C(\C)CC(C)(C)O
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
Classification
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Alpha,beta-unsaturated ketone
  • Tertiary alcohol
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS6-Hydroxy-4,6-dimethyl-3-hepten-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000w-9500000000-906bf53a3511271d11c0Spectrum
Predicted GC-MS6-Hydroxy-4,6-dimethyl-3-hepten-2-one, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0089-8920000000-3903b3cdb48b20db07f5Spectrum
Predicted GC-MS6-Hydroxy-4,6-dimethyl-3-hepten-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS6-Hydroxy-4,6-dimethyl-3-hepten-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-1900000000-2f2c76355712b2d6c0532016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-4900000000-2969385ae1cdaf935aa02016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0089-9300000000-b636bb3669252dd42b5f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-28a4eafdf0e4b61930282016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4s-5900000000-b5547de257e5703944dd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-007a-7900000000-0bea3395c6d6651fedf62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-9300000000-95653efec6e2e61d66692021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-fcff8650b5c4d9a099402021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-005c-9000000000-2ca25e1d1d27df3ea81a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4j-4900000000-9d5539b3c9167c1e08a52021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ot-9700000000-378b57ac255b080ebf772021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9100000000-d04ad656f4461541003b2021-09-23View Spectrum
NMRNot Available
ChemSpider ID9789953
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11615204
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39736
CRC / DFC (Dictionary of Food Compounds) IDLXD36-X:LXD36-X
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