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Showing Compound Dihydrojasmone (FDB008180)

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, also known as fema 3763 or jasmone,dihydro, 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 an extremely weak basic (essentially neutral) compound (based on its pKa). 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.
CAS Number1128-08-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Amyl-3-methyl-2-cyclopenten-1-oneHMDB
2-N-Pentyl-3-methyl-2-cyclopenten-1-oneHMDB
2-Pentyl-3-methyl-2-cyclopenten-1-oneHMDB
3-Methyl-2-(N-pentanyl)-2-cyclopenten-1-oneHMDB
3-Methyl-2-pentyl-2-cyclopenten-1-oneHMDB
3-Methyl-2-pentyl-cyclopent-2-enoneHMDB
3-Methyl-2-pentylcyclopent-2-en-1-oneHMDB
3-Methyl-2-pentylcyclopent-2-enoneHMDB
Dihydro-jasmoneHMDB
FEMA 3763HMDB
Jasmone,dihydroHMDB
TetrahydropyrethroneHMDB
2-Cyclopenten-1-one, 3-methyl-2-pentyl-biospider
2-n-Pentyl-3-methyl-2-cyclopenten-1-onebiospider
3-Methyl-2-(n-pentanyl)-2-cyclopenten-1-onebiospider
3-methyl-2-pentylcyclopent-2-en-1-onebiospider
dihydro-JasmoneHMDB
Dihydrojasmonedb_source
Jasmone, dihydro-biospider
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 RuleYesChemAxon
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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 79.47%; H 10.91%; O 9.62%DFC
Melting PointNot Available
Boiling PointBp12 115-117°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd184 0.92DFC
Refractive Indexn20D 1.4767DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0iml-9400000000-a9ad6584e7f14ccde4f3JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-02hj-9700000000-fbe45b6deff4c436a788JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ik9-7900000000-79a7d490f28c7bc92c64JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ikc-7900000000-c07ace9e4f88c96f29cfJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0iml-9400000000-a9ad6584e7f14ccde4f3JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-02hj-9700000000-fbe45b6deff4c436a788JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ik9-7900000000-79a7d490f28c7bc92c64JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ikc-7900000000-c07ace9e4f88c96f29cfJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9700000000-6b8a4052589c5f46caeeJSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-014i-0900000000-7b2779bb29dca9d02c67JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-014i-0900000000-05d13aeec0ec1585b4faJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-092a-4900000000-9ecbc817bebd6b19e66dJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0btd-7900000000-7209912290de3f71d60cJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0a4j-9700000000-f449a02b54e66ae75439JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-cfff3babc03fd4956266JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0lk9-9800000000-83285acb7cf1e3448707JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfu-9100000000-e64759fbf9737c9a2741JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-55dfd8185695db67befcJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-e4378c3a759e06116abbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9800000000-776594568a877666eaf3JSpectraViewer
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
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
outdoor
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
jasmin
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
myrrh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spice
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference