Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:13:27 UTC
Update date2018-05-28 19:42:30 UTC
Primary IDFDB018005
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGeranyl butyrate
DescriptionFound in citrus peel oils, kumquat peel oil, celery leaves/stalks, tomato, yellow passion fruit, lavender oil and other essential oils. Flavouring agent
CAS Number999-40-6
Structure
Thumb
Synonyms
SynonymSource
(Z)-3,7-Dimethyl-2,6-octadienyl butyric acidGenerator
(Z)-3,7-Dimethyl-2,6-octadienyl butanoateHMDB
3,7-Dimethyl-2,6-octadienyl ester(Z)-butanoic acidHMDB
3,7-Dimethyl-2,6-octadienyl ester(Z)-butyric acidHMDB
3,7-Dimethyl-2,6-octadienyl esterz)-butanoic acidHMDB
Butanoic acid, (2Z)-3,7-dimethyl-2,6-octadien-1-yl esterHMDB
Butanoic acid, (2Z)-3,7-dimethyl-2,6-octadienyl esterHMDB
cis-3,7-Dimethyl-2,6-octadienyl butanoateHMDB
FEMA 2774HMDB
Neryl butanoateHMDB
Nonyl N-butyrateHMDB
(Z)-3,7-Dimethyl-2,6-octadienyl butyrateHMDB
(2E)-3,7-Dimethyl-2,6-octadienyl butyratebiospider
2,6-Octadien-1-ol, 3,7-dimethyl-, butyrate, (E)-biospider
3,7-Dimethyl-2,6-octadien-1-yl butanoate, trans-biospider
3,7-Dimethyl-2,6-octadienyl butanoate, (E)-biospider
3,7-Dimethyl-2,6-octadienyl butyrate, (E)-biospider
Butanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl esterbiospider
Butanoic acid, (2E)-3,7-dimethyl-2,6-octadienyl esterbiospider
Butanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-biospider
Butyric acid geranyl esterbiospider
Butyric acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-biospider
FEMA 2512db_source
Geraniol butyratebiospider
Geranyl butanoatebiospider
Geranyl butyratedb_source
Geranyl n-butyratebiospider
N-butyric acid, geranyl esterbiospider
Neryl n-butyratebiospider
trans-3,7-Dimethyl-2,6-octadien-1-yl butyratebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.06 g/LALOGPS
logP5.07ALOGPS
logP4.09ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity69.56 m³·mol⁻¹ChemAxon
Polarizability27.63 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 butanoate
InChI IdentifierInChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10-
InChI KeyZSBOMYJPSRFZAL-RAXLEYEMSA-N
Isomeric SMILESCCCC(=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
  • Fatty acid 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 Descriptors
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 PointBp18 151-153°DFC
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
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-9100000000-0bc04e3a6c520f0cfaddView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-9100000000-0bc04e3a6c520f0cfaddView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-060c-9700000000-f17b16d0d76dc338c089View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004r-5960000000-5b753b26564fadc84dd6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-9600000000-9746fc341340ae0eca4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-9100000000-40e406f728e794d88c52View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00y0-9470000000-302dfcd1a756ed78a4d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9200000000-50eeec28209003ce0bddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ko-9300000000-a79607bd760573fee44bView in MoNA
ChemSpider ID4509113
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5352162
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38259
CRC / DFC (Dictionary of Food Compounds) IDJVC33-F:LDL28-A
EAFUS ID1471
Dr. Duke IDGERANYL-BUTYRATE|GERANIOL-BUTYRATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID106-29-6
GoodScent IDrw1025351
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 / Bioactivities
DescriptorIDDefinitionReference
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
perfumery48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
sedative35717 A central nervous system depressant used to induce drowsiness or sleep or to reduce psychological excitement or anxiety.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fruit
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
rose
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
sweet
  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.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
raspberry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  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).