Record Information
Version1.0
Creation date2010-04-08 22:12:19 UTC
Update date2019-11-27 17:31:06 UTC
Primary IDFDB016235
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCitronellyl isobutyrate
DescriptionCitronellyl isobutyrate, also known as fema 2313, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Citronellyl isobutyrate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number97-89-2
Structure
Thumb
Synonyms
SynonymSource
Citronellyl isobutyric acidGenerator
3,7-Dimethyl-6-octen-1-yl 2-methylpropanoateHMDB
3,7-Dimethyl-6-octen-1-yl isobutyrateHMDB
3,7-Dimethyl-6-octenyl 2-methylpropanoateHMDB
3,7-Dimethyl-6-octenyl isobutyrateHMDB
3,7-Dimethyl-6-octenyl methylpropionateHMDB
3,7-Dimethyloct-6-enyl isobutyrateHMDB
Citronellyl 2-methylpropanoateHMDB
Citronellyl isobutanoateHMDB
FEMA 2313HMDB
Isobutyric acid, 3,7-dimethyl-6-octenyl esterHMDB
Isobutyric acid, 3,7-dimethyl-6-octenyl ester (8ci)HMDB
Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octen-1-yl esterHMDB
Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octenylHMDB
Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl esterHMDB
Citronellyl isobutyratedb_source
Isobutyric acid, 3,7-dimethyl-6-octenyl ester (8CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP4.86ALOGPS
logP4.44ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity68.84 m³·mol⁻¹ChemAxon
Polarizability28.35 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H26O2
IUPAC name3,7-dimethyloct-6-en-1-yl 2-methylpropanoate
InChI IdentifierInChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,12-13H,6,8-10H2,1-5H3
InChI KeyZGPPERKMXSGYRK-UHFFFAOYSA-N
Isomeric SMILESCC(CCOC(=O)C(C)C)CCC=C(C)C
Average Molecular Weight226.355
Monoisotopic Molecular Weight226.193280076
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

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 CompositionC 74.29%; H 11.58%; O 14.14%DFC
Melting PointNot Available
Boiling PointBp 249°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)splash10-00rx-9100000000-a6ccc17946f97bcd2f3dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00rx-9100000000-a6ccc17946f97bcd2f3dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-10e870fbfc21a4db1efeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-5690000000-69c546a8c324a6d6e37eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-9510000000-07d542dc490a0e9765e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0603-9000000000-3ab69aa5031b8140ba87View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-3290000000-7091c18a4e3253764342View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9220000000-5e623c4c346bc7fb70d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9200000000-3d821da99afbfebf8e77View in MoNA
ChemSpider ID54946
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID60985
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37228
CRC / DFC (Dictionary of Food Compounds) IDJRJ33-M:KOY18-Y
EAFUS ID701
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID97-89-2
GoodScent IDrw1019711
SuperScent ID60985
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
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. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
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.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
geranium
  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