Record Information
Version1.0
Creation date2010-04-08 22:13:43 UTC
Update date2018-05-29 01:36:39 UTC
Primary IDFDB018440
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCitronellyl cinnamate
DescriptionCitronellyl cinnamate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Citronellyl cinnamate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number10482-79-8
Structure
Thumb
Synonyms
SynonymSource
Citronellyl cinnamic acidGenerator
2-Propenoic acid, 3-phenyl-, 3,7-dimethyl-6-octenyl esterHMDB
Citronellyl cinnamatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0012 g/LALOGPS
logP5.74ALOGPS
logP5.79ChemAxon
logS-5.4ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity90.05 m³·mol⁻¹ChemAxon
Polarizability34.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC19H26O2
IUPAC name3,7-dimethyloct-6-en-1-yl (2E)-3-phenylprop-2-enoate
InChI IdentifierInChI=1S/C19H26O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,8,10-13,17H,7,9,14-15H2,1-3H3/b13-12+
InChI KeyKMXKQELDKDGFRN-OUKQBFOZSA-N
Isomeric SMILESCC(CCOC(=O)\C=C\C1=CC=CC=C1)CCC=C(C)C
Average Molecular Weight286.4085
Monoisotopic Molecular Weight286.193280076
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
  • Cinnamic acid or derivatives
  • Fatty alcohol ester
  • Cinnamic acid ester
  • Aromatic monoterpenoid
  • Monocyclic monoterpenoid
  • Monoterpenoid
  • Styrene
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Benzenoid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 79.68%; H 9.15%; O 11.17%DFC
Melting PointNot Available
Boiling PointBp 380°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 0.99DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-4900000000-76f7f61f5d8383f44f4fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1790000000-f1e80207f949ca278efaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001r-4910000000-da65e0872d1a93042c35JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldl-9400000000-0f4f0594372193d97fb8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002r-0960000000-5a09328aafbbf46029b4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002k-0900000000-ebfaf5ba0364e2bc4367JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1900000000-9afcacdd72c5a3971b6cJSpectraViewer
ChemSpider ID4942248
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6437720
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38957
CRC / DFC (Dictionary of Food Compounds) IDJRJ33-M:LKQ99-S
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1015801
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
palmarosa
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mellow
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
red rose
  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