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Showing Compound Geranyl 2-methylpropanoate (FDB017554)

Record Information
Version1.0
Creation date2010-04-08 22:13:10 UTC
Update date2018-01-23 19:53:03 UTC
Primary IDFDB017554
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGeranyl 2-methylpropanoate
DescriptionFlavouring ingredient. Geranyl 2-methylpropanoate is found in wild carrot and carrot.
CAS Number2345-26-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Geranyl 2-methylpropanoic acidGenerator
(2Z)-3,7-Dimethyl-2,6-octadienyl 2-methylpropanoateHMDB
(e)-3,7-Dimethyl-2,6-octadienyl 2-methylpropanoateHMDB
(e)-3,7-Dimethyl-2,6-octadienyl isobutyrateHMDB
3,7-Dimethyl-2,6-octadienyl estertrans-isobutyric acidHMDB
3,7-Dimethyl-2,6-octadienyl isobutyrateHMDB
3,7-Dimethyl-isobutyratetrans-2,6-octadien-1-olHMDB
FEMA 2513HMDB
Geranyl isobutanoateHMDB
Geranyl isobutyrateHMDB
Isobutyric acid, (e)-3,7-dimethyl-2,6-octadienyl esterHMDB
Neryl iso-butyrateHMDB
trans-3,7-Dimethyl-2,6-octadien-1-yl 2-methylpropanoateHMDB
trans-3,7-Dimethyl-2,6-octadien-1-yl isobutyrateHMDB
trans-3-7-Dimethyl-2,6-octadienyl isobutyrateHMDB
2,6-Octadien-1-ol, 3,7-dimethyl-, isobutyrate, trans-biospider
3,7-Dimethyl-2,6-octadien-1-yl 2-methylpropanoate, trans-biospider
3,7-Dimethyl-2,6-octadien-1-yl isobutyrate, trans-biospider
3,7-Dimethyl-2,6-octadienyl 2-methylpropanoate, (E)-biospider
3,7-Dimethyl-2,6-octadienyl isobutyrate, (E)-biospider
Geranyl 2-methylpropanoatedb_source
Isobutyric acid, (E)-3,7-dimethyl-2,6-octadienyl esterbiospider
Isobutyric acid, 3,7-dimethyl-2,6-octadienyl ester, trans-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.069 g/LALOGPS
logP5.08ALOGPS
logP4.19ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity69.53 m³·mol⁻¹ChemAxon
Polarizability27.32 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H24O2
IUPAC name(2Z)-3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate
InChI IdentifierInChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9-
InChI KeyOGJYXQFXLSCKTP-LCYFTJDESA-N
Isomeric SMILESCC(C)C(=O)OC\C=C(\C)CCC=C(C)C
Average Molecular Weight224.3392
Monoisotopic Molecular Weight224.177630012
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
  • 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 74.95%; H 10.78%; O 14.26%DFC
Melting PointNot Available
Boiling PointBp 245°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd15 0.9DFC
Refractive Indexn20D 1.4576DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kf-9000000000-0700f13d233209c71240View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kf-9000000000-0700f13d233209c71240View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-060c-9600000000-7f06f0c8f704297a2252View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004r-5960000000-c502ff66d158fef06e10View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-9700000000-0d017f45ec9d2963c408View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0l6u-9100000000-bf77b3a738104af1a749View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-4390000000-7a2e101210236d3bfe52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9210000000-c47be3ffdaeface126faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-9300000000-fc4e4d815d184495937dView in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6086514
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDJVC33-F:KYH06-E
EAFUS ID1474
Dr. Duke IDGERANYL-ISOBUTYRATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1016431
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.
floral
  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.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peach
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apricot
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).