Record Information
Version1.0
Creation date2010-04-08 22:15:43 UTC
Update date2015-07-21 06:53:18 UTC
Primary IDFDB021460
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDihydrogeranylacetone
DescriptionUsed in perfumery and food flavouring
CAS Number4433-36-7
Structure
Thumb
Synonyms
SynonymSource
3,4,5,6-Tetrahydropseudoiononebiospider
6,10-Dimethyl-9-undecen-2-oneHMDB
6,10-Dimethyl-undecen-2-oneHMDB
6,10-Dimethylundec-9-en-2-onebiospider
6,10-Dimethylundecen-2-onebiospider
9-Undecen-2-one, 6,10-dimethyl-biospider
Citronellylacetonebiospider
Dihydrogeranylacetonedb_source
FEMA 3059db_source
Tetrahydro-pseudo-iononebiospider
Tetrahydropseudoiononedb_source
Undecen-2-one, 6,10-dimethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP4.56ALOGPS
logP4.09ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)19.64ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity62.98 m³·mol⁻¹ChemAxon
Polarizability25.45 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H24O
IUPAC name6,10-dimethylundec-9-en-2-one
InChI IdentifierInChI=1S/C13H24O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,12H,5-6,8-10H2,1-4H3
InChI KeyInChIKey=LGVYUZVANMHKHV-UHFFFAOYSA-N
Isomeric SMILESCC(CCCC(C)=O)CCC=C(C)C
Average Molecular Weight196
Monoisotopic Molecular Weight196
Classification
DescriptionThis compound belongs to the class of chemical entities known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomChemical entities
Super ClassOrganic compounds
ClassLipids and lipid-like molecules
Sub ClassPrenol lipids
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 DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 79.53%; H 12.32%; O 8.15%DFC
Melting PointNot Available
Boiling PointNot Available
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9400000000-42413f0d3a04d743572cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0900000000-9c4e8041f38405f120bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00os-5900000000-382f120a95665cff426cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldi-9100000000-be9c18dc85c1efb85053View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-04fcd2f7c28def68782dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-2900000000-3a2cb500835353ef3deaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9600000000-672d97deed647125b2d6View in MoNA
ChemSpider ID92676
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID102604
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41490
CRC / DFC (Dictionary of Food Compounds) IDNXN52-T:NXN52-T
EAFUS ID3637
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1385091
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam
  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.
woody
  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