GERANYL ACETONE (CHEM005824)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:06:54 UTC
Update Date2016-11-09 01:09:37 UTC
Accession NumberCHEM005824
Identification
Common NameGERANYL ACETONE
ClassSmall Molecule
DescriptionA monoterpene ketone in which an (E)-geranyl group is bonded to one of the alpha-methyls of acetone. It is a component of essential oils from various plants including Nelumbo nucifera.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(e)-6,10-Dimethyl-5,9-undecadien-2-oneChEBI
(e)-6,10-Dimethylundeca-5,9-dien-2-oneChEBI
GeranylacetoneChEBI
trans-GeranylacetoneChEBI
Geranylacetone, (e)-isomerMeSH
Chemical FormulaC13H22O
Average Molecular Mass194.318 g/mol
Monoisotopic Mass194.167 g/mol
CAS Registry Number3796-70-1
IUPAC Name(5E)-6,10-dimethylundeca-5,9-dien-2-one
Traditional Namegeranylacetone
SMILESCC(C)=CCC\C(C)=C\CCC(C)=O
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-FMIVXFBMSA-N
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Polarizability24.91 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9600000000-41458b4911ee6554b5b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0900000000-22aaf2de71220d323f8cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05y1-5900000000-b9793a3c456efd9db543Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9200000000-0ccb71b516f62ccb1982Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-49a606374f47e6c4e143Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2900000000-37d60e4771277898dc21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9600000000-52911be4f91a2692f60aSpectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9200000000-c6dd2f5838016a5108beSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID67206
PubChem Compound ID1549778
Kegg Compound IDNot Available
YMDB IDYMDB01701
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11166310
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19500173
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=19919095
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=20127888
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=20491081
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=20564458
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=20569134
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=20603878
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=20680414
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=21240765
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=22741541
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