Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:13:43 UTC
Update date2018-05-29 01:36:39 UTC
Primary IDFDB018441
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCitronellyl hexanoate
DescriptionIt is used in food flavouring
CAS Number10580-25-3
Structure
Thumb
Synonyms
SynonymSource
Citronellyl hexanoic acidGenerator
Citronellyl caproateHMDB
Hexanoic acid, 3,7-dimethyl-6-octen-1-yl esterHMDB
Hexanoic acid, 3,7-dimethyl-6-octenyl esterHMDB
Citronellyl hexanoatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0018 g/LALOGPS
logP5.85ALOGPS
logP5.23ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity78.07 m³·mol⁻¹ChemAxon
Polarizability32.33 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC16H30O2
IUPAC name3,7-dimethyloct-6-en-1-yl hexanoate
InChI IdentifierInChI=1S/C16H30O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,15H,5-8,10-13H2,1-4H3
InChI KeyKNYRCCKTQMBSFP-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(=O)OCCC(C)CCC=C(C)C
Average Molecular Weight254.4082
Monoisotopic Molecular Weight254.224580204
Classification
Description belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Monoterpenoid
  • Acyclic monoterpenoid
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • 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 75.54%; H 11.89%; O 12.58%DFC
Melting PointNot Available
Boiling PointBp 240°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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00lu-9100000000-5269369ec1134da096ecView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00lu-9100000000-5269369ec1134da096ecView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0cki-9710000000-72e9498114cc89e581abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5590000000-144c4df1e4c419545ed9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053j-9410000000-011b360ec5937dc779d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pvl-9100000000-320be44747bc35463072View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udj-6590000000-732bba3bec99439f767cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-6910000000-5b559e00fd90f17a2f03View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05te-9500000000-75753bc2f0142f81a5b0View in MoNA
ChemSpider ID102474
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID114416
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38958
CRC / DFC (Dictionary of Food Compounds) IDJRJ33-M:LKR00-N
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1015781
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
fine
  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.
fruity
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference