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Showing Compound Citronellyl anthranilate (FDB009193)

Record Information
Version1.0
Creation date2010-04-08 22:08:27 UTC
Update date2018-05-28 23:21:46 UTC
Primary IDFDB009193
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCitronellyl anthranilate
DescriptionCitronellyl anthranilate belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on Citronellyl anthranilate.
CAS Number68555-57-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Citronellyl anthranilic acidGenerator
2-AminobenzoateHMDB
3,7-Dimethyloct-6-enyl 2-aminobenzoateHMDB
6-Octen-1-ol, 3,7-dimethyl-, 1-(2-aminobenzoate)HMDB
6-Octen-1-ol, 3,7-dimethyl-, 2-aminobenzoateHMDB
O-Aminobenzoic acidHMDB
3,7-Dimethyloct-6-en-1-yl 2-aminobenzoic acidGenerator
Anthranilatebiospider
Anthranilic acidbiospider
O-aminobenzoic acidbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.0064 g/LALOGPS
logP5ALOGPS
logP5.07ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)19.4ChemAxon
pKa (Strongest Basic)2.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity85.01 m³·mol⁻¹ChemAxon
Polarizability32.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H25NO2
IUPAC name3,7-dimethyloct-6-en-1-yl 2-aminobenzoate
InChI IdentifierInChI=1S/C17H25NO2/c1-13(2)7-6-8-14(3)11-12-20-17(19)15-9-4-5-10-16(15)18/h4-5,7,9-10,14H,6,8,11-12,18H2,1-3H3
InChI KeyLSJVFMHIFWWGDY-UHFFFAOYSA-N
Isomeric SMILESCC(CCOC(=O)C1=CC=CC=C1N)CCC=C(C)C
Average Molecular Weight275.3859
Monoisotopic Molecular Weight275.188529049
Classification
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • Aminobenzoic acid or derivatives
  • Aromatic monoterpenoid
  • Benzoate ester
  • Monocyclic monoterpenoid
  • Benzoic acid or derivatives
  • Aniline or substituted anilines
  • Benzoyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous amide
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organopnictogen compound
  • Amine
  • Organooxygen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

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 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
Predicted GC-MSCitronellyl anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-4900000000-e33b66f36c4c3a5ad1b9Spectrum
Predicted GC-MSCitronellyl anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0490000000-441d0ef74bf986ae4edf2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05g0-5920000000-89c5a4927181868e43372017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0q29-9300000000-2d4d820c7133e8bdf6562017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-2490000000-b894d45998fbd7509f8e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-7920000000-8d8c356b5d5cb87786df2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-998936f8493c00df96f92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-eea24882311fb034a1612021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9310000000-8081f343081f304b9ef32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-cda295e2422a06c522fb2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00fr-2940000000-0c7a751677e5245efaf02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00e9-8910000000-dea508961b7816e7b46a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ec-9500000000-ad776ace980b2f1eded22021-09-24View Spectrum
NMRNot Available
ChemSpider ID98418
ChEMBL IDNot Available
KEGG Compound IDC00108
Pubchem Compound ID109467
Pubchem Substance IDNot Available
ChEBI ID16567
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32208
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID698
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1004401
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.
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.
neroli
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
petitgrain
  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