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
Synonyms
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
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
BlackberryExpected but not quantifiedNot AvailableDimitris N. Georgilopoulos and Annie N. Gallois. Aroma compounds of fresh blackberries (Rubus laciniata L.) Zeitschrift fur Lebensmittel-Untersuchung und Forschung, 1987, 184(5), 374-380. https://link.springer.com/content/pdf/10.1007/BF01126660.pdf
Cherry tomatoExpected but not quantifiedNot AvailableMANUAL
Garden tomatoExpected but not quantifiedNot AvailableMANUAL
AppleExpected but not quantifiedNot AvailablePHYTOHUB
Carrot30.000 - 30.000 mg/100 g30.000 mg/100 gDUKE
FigExpected but not quantifiedNot AvailableDUKE
Garden tomato (var.)Expected but not quantifiedNot AvailableDUKE, MANUAL
Lemon grassExpected but not quantifiedNot AvailableDUKE
PapayaExpected but not quantifiedNot AvailableDUKE
Pepper (C. frutescens)Expected but not quantifiedNot AvailableDUKE
Showing 1 to 10 of 13 entries
Biological Effects and Interactions
Health Effects / Bioactivities
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
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).