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Showing Compound 6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one (FDB013195)

Record Information
Version1.0
Creation date2010-04-08 22:10:35 UTC
Update date2019-11-26 03:08:06 UTC
Primary IDFDB013195
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one
Description6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a small amount of articles have been published on 6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one.
CAS Number64661-54-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility2.46 g/LALOGPS
logP1.26ALOGPS
logP1.98ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)14.51ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.67 m³·mol⁻¹ChemAxon
Polarizability18.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H16O2
IUPAC name6-hydroxy-2,6-dimethylocta-2,7-dien-4-one
InChI IdentifierInChI=1S/C10H16O2/c1-5-10(4,12)7-9(11)6-8(2)3/h5-6,12H,1,7H2,2-4H3
InChI KeyILDAKDTXKZPGJC-UHFFFAOYSA-N
Isomeric SMILESCC(C)=CC(=O)CC(C)(O)C=C
Average Molecular Weight168.2328
Monoisotopic Molecular Weight168.115029756
Classification
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • B'-hydroxy-alpha,beta-unsaturated-ketone
  • Beta-hydroxy ketone
  • Alpha,beta-unsaturated ketone
  • Tertiary alcohol
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

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-MS6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9000000000-3b25f4d008815cf78402Spectrum
Predicted GC-MS6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9510000000-63e5c75ee651c2cd8746Spectrum
Predicted GC-MS6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-3900000000-fdfb32b7f81004576a202015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-9300000000-2d06a2fcc0fb6bb3f62a2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9000000000-b9f3f9c5e2e7703fb3f52015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3900000000-6297a32b1e637ba8a6ee2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-9400000000-9859fe98369f16c47b042015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-067j-9000000000-7327e2314f416e0dc6c42015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uyi-9200000000-97c0c55147724c85d48a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003r-9000000000-b45417f79c7eed8b04562021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05po-9000000000-7b92b7121ecb9b598abb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3900000000-0a15959adaa892de16702021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05o1-9100000000-4440eb6b5e7a4863ff322021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-f09b1c77833a59ef836e2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34670
CRC / DFC (Dictionary of Food Compounds) IDHPK74-U:HPK74-U
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00010322
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