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Showing Compound 6,10,14-Trimethylpentadecan-2-one (FDB007640)

Record Information
Version1.0
Creation date2010-04-08 22:07:42 UTC
Update date2019-11-26 03:01:44 UTC
Primary IDFDB007640
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6,10,14-Trimethylpentadecan-2-one
Description6,10,14-trimethylpentadecan-2-one, also known as hexahydrofarnesylacetone, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 6,10,14-trimethylpentadecan-2-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 6,10,14-trimethylpentadecan-2-one is a celery, fat, and herbal tasting compound and can be found in a number of food items such as sweet basil, common oregano, roselle, and wild celery, which makes 6,10,14-trimethylpentadecan-2-one a potential biomarker for the consumption of these food products.
CAS Number502-69-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
HexahydrofarnesylacetoneMeSH
2-Pentadecanone, 6,10,14-trimethyl-biospider
6,10,14-Trimethyl-2-pentadecanonebiospider
6,10,14-Trimethylpentadecan-2-onebiospider
6,10,14-trimethylpentadecanonebiospider
Hexahydrofarnesyl acetonebiospider
Perhydrofarnesyl acetonebiospider
Phytonebiospider
Predicted Properties
PropertyValueSource
Water Solubility4.0e-05 g/LALOGPS
logP7.48ALOGPS
logP6.56ChemAxon
logS-6.8ALOGPS
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 Count12ChemAxon
Refractivity85.08 m³·mol⁻¹ChemAxon
Polarizability36.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC18H36O
IUPAC name6,10,14-trimethylpentadecan-2-one
InChI IdentifierInChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3
InChI KeyWHWDWIHXSPCOKZ-UHFFFAOYSA-N
Isomeric SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)=O
Average Molecular Weight268.4778
Monoisotopic Molecular Weight268.276615774
Classification
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Farsesane sesquiterpenoid
  • Sesquiterpenoid
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a4l-9100000000-27ee6443769e62578c062015-03-01View Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gb9-0190000000-b1776bbab8509334f8132016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0lmi-6940000000-a2b92e219d720d495f532016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9400000000-c2ff0bd1d36835e7baff2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-2fb5774d23a1915aa5282016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2090000000-3142a9cdc7a0dbd7f88f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9440000000-1ce34a64d0efc0924b782016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-3390000000-f18695941cf93bcd59832021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0cki-9500000000-4756e8503d4fbf87205d2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-e4ea55fc1167775b5d962021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-f8d52a37bd931625f1892021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-4090000000-16284271fe8adb9ccca82021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-9760000000-6a69ddbe4a52e77310232021-10-21View Spectrum
NMR
TypeDescriptionView
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke ID6,10,14-TRIMETHYL-PENTADECAN-2-ONE|HEXAHYDROFARNESYL-ACETONE|6,10,14-TRIMETHYL-2-PENTADECANONE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID502-69-2
GoodScent IDrw1309781
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
fat
  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
oily
  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.
jasmin
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
celery
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).