Record Information
Version1.0
Creation date2010-04-08 22:07:57 UTC
Update date2019-11-26 03:02:14 UTC
Primary IDFDB008180
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDihydrojasmone
DescriptionDihydrojasmone belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Dihydrojasmone is a fresh, herbal, and jasmin tasting compound. Dihydrojasmone has been detected, but not quantified in, citrus. This could make dihydrojasmone a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Dihydrojasmone.
CAS Number1128-08-1
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.77 g/LALOGPS
logP3.55ALOGPS
logP3.46ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.78 m³·mol⁻¹ChemAxon
Polarizability20.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H18O
IUPAC name3-methyl-2-pentylcyclopent-2-en-1-one
InChI IdentifierInChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3
InChI KeyYCIXWYOBMVNGTB-UHFFFAOYSA-N
Isomeric SMILESCCCCCC1=C(C)CCC1=O
Average Molecular Weight166.26
Monoisotopic Molecular Weight166.135765198
Classification
Description Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSDihydrojasmone, non-derivatized, GC-MS Spectrumsplash10-0iml-9400000000-a9ad6584e7f14ccde4f3Spectrum
GC-MSDihydrojasmone, non-derivatized, GC-MS Spectrumsplash10-02hj-9700000000-fbe45b6deff4c436a788Spectrum
GC-MSDihydrojasmone, non-derivatized, GC-MS Spectrumsplash10-0ik9-7900000000-79a7d490f28c7bc92c64Spectrum
GC-MSDihydrojasmone, non-derivatized, GC-MS Spectrumsplash10-0ikc-7900000000-c07ace9e4f88c96f29cfSpectrum
GC-MSDihydrojasmone, non-derivatized, GC-MS Spectrumsplash10-0iml-9400000000-a9ad6584e7f14ccde4f3Spectrum
GC-MSDihydrojasmone, non-derivatized, GC-MS Spectrumsplash10-02hj-9700000000-fbe45b6deff4c436a788Spectrum
GC-MSDihydrojasmone, non-derivatized, GC-MS Spectrumsplash10-0ik9-7900000000-79a7d490f28c7bc92c64Spectrum
GC-MSDihydrojasmone, non-derivatized, GC-MS Spectrumsplash10-0ikc-7900000000-c07ace9e4f88c96f29cfSpectrum
Predicted GC-MSDihydrojasmone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4l-9700000000-6b8a4052589c5f46caeeSpectrum
Predicted GC-MSDihydrojasmone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-014i-0900000000-7b2779bb29dca9d02c672017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-014i-0900000000-05d13aeec0ec1585b4fa2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-092a-4900000000-9ecbc817bebd6b19e66d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0btd-7900000000-7209912290de3f71d60c2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0a4j-9700000000-f449a02b54e66ae754392017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-bc8358eb2ab225dea4902021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-0a4j-9700000000-f449a02b54e66ae754392021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0btd-7900000000-7209912290de3f71d60c2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-092a-4900000000-9ecbc817bebd6b19e66d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-7b2779bb29dca9d02c672021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-05d13aeec0ec1585b4fa2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-cfff3babc03fd49562662016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0lk9-9800000000-83285acb7cf1e34487072016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfu-9100000000-e64759fbf9737c9a27412016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-55dfd8185695db67befc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-e4378c3a759e06116abb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9800000000-776594568a877666eaf32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-05af9fd30de6fd63473b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-b8664fb1978ed375317f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0904-5900000000-27e60aa0dd222c4436352021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-096u-8900000000-8efb9f0e908dc9d97b822021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9200000000-515a2a4da1b28748c2ac2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0536-9100000000-93cd3d88fe8a012ace902021-09-25View Spectrum
NMRNot Available
ChemSpider ID56166
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62378
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31565
CRC / DFC (Dictionary of Food Compounds) IDDDG02-F:DDG02-F
EAFUS ID2921
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1009071
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
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference