Record Information
Version1.0
Creation date2010-04-08 22:09:41 UTC
Update date2015-07-20 22:41:08 UTC
Primary IDFDB011520
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGeranyl benzoate
DescriptionFlavouring ingredient
CAS Number94-48-4
Structure
Thumb
Synonyms
SynonymSource
Geranyl benzoic acidGenerator
(2,4-Dimethylphenyl)methanamineHMDB
(2E)-3,7-Dimethyl-2,6-octadienyl benzoateHMDB
2,4-Dimethyl-benzenemethanamineHMDB
2,4-Dimethyl-benzylamineHMDB
2,4-DIMETHYLBENZYLAMINEHMDB
FEMA 2511HMDB
(2Z)-3,7-Dimethylocta-2,6-dien-1-yl benzoic acidGenerator
(2,4-dimethylphenyl)methanaminebiospider
Benzenemethanamine, 2,4-dimethyl-biospider
Benzylamine, 2,4-dimethyl-biospider
Geranyl benzoatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.01 g/LALOGPS
logP5.7ALOGPS
logP5ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity81 m³·mol⁻¹ChemAxon
Polarizability30.33 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC17H22O2
IUPAC name(2Z)-3,7-dimethylocta-2,6-dien-1-yl benzoate
InChI IdentifierInChI=1S/C17H22O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12-
InChI KeyYDVXYTIIPGKIJP-QINSGFPZSA-N
Isomeric SMILESCC(C)=CCC\C(C)=C/COC(=O)C1=CC=CC=C1
Average Molecular Weight258.3554
Monoisotopic Molecular Weight258.161979948
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
  • Monocyclic monoterpenoid
  • Benzoate ester
  • Aromatic monoterpenoid
  • Benzoic acid or derivatives
  • Benzoyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 79.03%; H 8.58%; O 12.39%DFC
Melting PointNot Available
Boiling PointBp 305°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd2525 0.98DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-4900000000-e30a0832cb4ec1a102a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0960000000-3960f033df3dbf2ef5fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-6900000000-249d51da81bc293d30edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9200000000-2ab169bbc4625536254dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1490000000-0b93520296d6c76a65c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-3910000000-2885e0dbe7ddab340bfdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00b9-9700000000-e5329d234979eb24d331View in MoNA
ChemSpider ID9428951
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11253924
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33478
CRC / DFC (Dictionary of Food Compounds) IDJVC33-F:GPY29-R
EAFUS ID1470
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1024871
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.
amber
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ylang
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference