Record Information
Version1.0
Creation date2010-04-08 22:08:36 UTC
Update date2018-05-28 23:23:50 UTC
Primary IDFDB009483
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGeranyl tiglate
DescriptionIt is used as a food additive .
CAS Number7785-33-3
Structure
Thumb
Synonyms
SynonymSource
Geranyl tiglic acidGenerator
(2E)-3,7-Dimethyl-2,6-octadienyl (2E)-2-methyl-2-butenoateHMDB
(e)-3,7-Dimethyl-2,6-octadienyl 2-methylcrotonateHMDB
cis-alpha,beta-Dimethyl acrylic acid, geraniol esterHMDB
Gernyl tiglateHMDB
Tiglic acid, geraniol esterHMDB
(E)-3,7-Dimethyl-2,6-octadienyl 2-methylcrotonatebiospider
Cis-α,β-dimethyl acrylic acid, geraniol esterbiospider
Cis-alpha,beta-dimethyl acrylic acid, geraniol esterbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.039 g/LALOGPS
logP5.12ALOGPS
logP4.72ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity75.01 m³·mol⁻¹ChemAxon
Polarizability28.89 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H24O2
IUPAC name(2E)-3,7-dimethylocta-2,6-dien-1-yl (2E)-2-methylbut-2-enoate
InChI IdentifierInChI=1S/C15H24O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,10H,7,9,11H2,1-5H3/b13-10+,14-6+
InChI KeyOGHBUHJLMHQMHS-KRDNBFTESA-N
Isomeric SMILESC\C=C(/C)C(=O)OC\C=C(/C)CCC=C(C)C
Average Molecular Weight236.3499
Monoisotopic Molecular Weight236.177630012
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
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate 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 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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0api-9500000000-c3692b5e7ffadf4b0a8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-4960000000-6ce3869372e469fb61d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0019-9600000000-cdccdb4c0131cd54ac47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-100r-9000000000-3febc74ebc760276a445View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-4390000000-423a8db65e6493b9b42aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9210000000-a709a0d80170f191db76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-9300000000-707ad5da43ec3ceca5d3View in MoNA
ChemSpider ID4519264
ChEMBL IDCHEMBL3186926
KEGG Compound IDNot Available
Pubchem Compound ID5367785
Pubchem Substance IDNot Available
ChEBI ID545749
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32292
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1479
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1025011
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
geranium
  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.
sweet
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference