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Showing Compound Geranylacetone (FDB008529)

Record Information
Version1.0
Creation date2010-04-08 22:08:07 UTC
Update date2019-11-26 03:02:43 UTC
Primary IDFDB008529
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGeranylacetone
DescriptionGeranylacetone belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Thus, geranylacetone is considered to be a hydrocarbon. Based on a literature review a significant number of articles have been published on Geranylacetone.
CAS Number3796-70-1
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
(e)-6,10-Dimethyl-5,9-undecadien-2-oneChEBI
(e)-6,10-Dimethylundeca-5,9-dien-2-oneChEBI
trans-GeranylacetoneChEBI
Geranylacetone, (e)-isomerMeSH
Geranyl acetoneMeSH
(5E)-6,10-Dimethyl-5,9-undecadien-2-oneHMDB
(5E)-6,10-Dimethylundeca-5,9-dien-2-oneHMDB
(e)-6,10-Dimethyl-5,9- undecadien-2-oneHMDB
(e)-Geranyl acetoneHMDB
(e)-GeranylacetoneHMDB
6,10-Dimethyl-(5E)-5,9-undecadien-2-oneHMDB
6,10-Dimethyl-(e)-5,9-undecadien-2-oneHMDB
6,10-Dimethyl-5,9-undecadien-2-oneHMDB
6,10-Dimethyl-5,9-undecadien-2-one, (e)HMDB
6,10-Dimethyl-5,9-undecadiene-2-oneHMDB
6,10-Dimethyl-undecadien-2-oneHMDB
6,10-Dimethylundecadien-2-oneHMDB
DihydropseudoiononeHMDB
FEMA 3542HMDB
Geranyl-acetoneHMDB
GeranylacetonHMDB
GeranylgeranylacetoneHMDB
TeprenoneHMDB
trans-2,6-Dimethyl-2,6-undecadien-2-oneHMDB
trans-6,10-Dimethyl-5,9-undecadien-2-oneHMDB
NerylacetoneMeSH
(5E)-6,10-dimethylundeca-5,9-dien-2-onebiospider
(E)-6,10-dimethyl-5,9- undecadien-2-onebiospider
(E)-6,10-Dimethyl-5,9-undecadien-2-onebiospider
(E)-6,10-Dimethylundeca-5,9-dien-2-onebiospider
(E)-Geranyl acetonebiospider
(e)-geranylacetonebiospider
2,6-Dimethyl-2,6-undecadien-2-one, trans-biospider
5,9-Undecadien-2-one, 6,10-dimethyl-biospider
5,9-Undecadien-2-one, 6,10-dimethyl-, (5E)-biospider
5,9-Undecadien-2-one, 6,10-dimethyl-, (E)-biospider
6,10-Dimethyl-(5e)-5,9-undecadien-2-oneHMDB
6,10-dimethyl-(E)-5,9-undecadien-2-onebiospider
6,10-dimethyl-5,9-undecadien-2-one, (E)biospider
6,10-Dimethyl-5,9-undecadien-2-one, (E)-biospider
6,10-Dimethyl-5,9-undecadien-2-one, trans-biospider
6,10-dimethyl-5,9-undecadiene-2-onebiospider
Acetone, geranyl-biospider
Geranylacetonedb_source
Geranylacetone, trans-biospider
Undecadien-2-one, 6,10-dimethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.094 g/LALOGPS
logP4.59ALOGPS
logP3.68ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)19.6ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity63.83 m³·mol⁻¹ChemAxon
Polarizability24.21 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H22O
IUPAC name(5Z)-6,10-dimethylundeca-5,9-dien-2-one
InChI IdentifierInChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9-
InChI KeyHNZUNIKWNYHEJJ-XFXZXTDPSA-N
Isomeric SMILESCC(C)=CCC\C(C)=C/CCC(C)=O
Average Molecular Weight194.3132
Monoisotopic Molecular Weight194.167065326
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
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 80.36%; H 11.41%; O 8.23%DFC
Melting PointNot Available
Boiling PointBp10 124°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSNerylacetone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9500000000-c7325d4dbb4acd6664adSpectrum
Predicted GC-MSNerylacetone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0900000000-22aaf2de71220d323f8c2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05y1-5900000000-b9793a3c456efd9db5432016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9200000000-0ccb71b516f62ccb19822016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-49a606374f47e6c4e1432016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2900000000-37d60e4771277898dc212016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9600000000-52911be4f91a2692f60a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-25f17943b8774c03383e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9500000000-dd9588cb1a45fcad5a572021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9800000000-3d775ed45a51f2d2e1d12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lv-8900000000-d76105910cff9afee1a62021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05o3-9100000000-f55f74cdbd28a20984b22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9000000000-7f74fb997a0002677d592021-09-24View Spectrum
NMRNot Available
ChemSpider ID1362229
ChEMBL IDNot Available
KEGG Compound IDC13297
Pubchem Compound ID1713001
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31846
CRC / DFC (Dictionary of Food Compounds) IDDNB00-W:DNB01-X
EAFUS ID1469
Dr. Duke IDGERANYL-ACETONE|BETA-DIHYDROPSEUDOIONONE
BIGG IDNot Available
KNApSAcK IDC00029336
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID3796-70-1
GoodScent IDrw1014691
SuperScent ID1549778
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 / Bioactivities
DescriptorIDDefinitionReference
IrritantAn agent that causes slight inflammation or discomfort, stimulating a biological response. Therapeutically, it can be used to increase blood flow or stimulate healing. Key medical uses include treating wounds, skin conditions, and respiratory issues, such as congestion, by inducing a mild inflammatory response to promote recovery.DUKE
Perfumery48318 The art of creating fragrances, playing a biological role in emotional and sensory stimulation. Therapeutically, perfumery has applications in aromatherapy, reducing stress and anxiety. Key medical uses include mood enhancement, pain management, and promoting relaxation, with certain scents exhibiting anti-anxiety and anti-depressant properties.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
magnolia
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  3. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
herbaceous
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
fatty
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
spicy
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
floral
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
citrus
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
woody
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
wine_like
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
earthy
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
fruity
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).