Record Information
Version1.0
Creation date2010-04-08 22:13:27 UTC
Update date2019-11-26 03:15:33 UTC
Primary IDFDB018004
Secondary Accession Numbers
  • FDB017552
Chemical Information
FooDB NameGeranyl propionate
DescriptionNeryl propionate, also known as fema 2777, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Neryl propionate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number105-91-9
Structure
Thumb
Synonyms
SynonymSource
Neryl propionic acidGenerator
(Z)-3,7-Dimethyl-2,6-octadienyl propanoateHMDB
(Z)-3,7-Dimethyl-2,6-octadienyl propionateHMDB
3,7-Dimethyl-1-propanoate(2Z)-2,6-octadien-1-olHMDB
3,7-Dimethyl-propanoate(2Z)-2,6-octadien-1-olHMDB
3,7-Dimethyl-propanoate(Z)-2,6-octadien-1-olHMDB
3,7-Dimethyl-propionate(Z)-2,6-octadien-1-olHMDB
cis-3,7-Dimethyl-2,6-octadien-1-ol, propionateHMDB
cis-3,7-Dimethyl-2,6-octadien-1-yl propanoateHMDB
cis-3,7-Dimethyl-2,6-octadien-1-yl propionateHMDB
FEMA 2777HMDB
Neryl propanoateHMDB
Propionic acid, 3,7-dimethyl-2,6-octadien-1-yl esterHMDB
Propionic acid, neryl esterHMDB
Geranyl propionic acidGenerator
2,6-Octadien-1-o1, 3,7-dimethyl-, propanoate, (E)-biospider
FEMA 2517db_source
Geranyl n-propionatebiospider
Geranyl propanoatebiospider
Geranyl propionatedb_source
Geranyl-n-propanoatebiospider
Neryl n-propionatebiospider
trans-3,7-Dimethyl-2,6-Octadienyl propionatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP4.58ALOGPS
logP3.64ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity64.96 m³·mol⁻¹ChemAxon
Polarizability25.58 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H22O2
IUPAC name(2Z)-3,7-dimethylocta-2,6-dien-1-yl propanoate
InChI IdentifierInChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9-
InChI KeyBYCHQEILESTMQU-XFXZXTDPSA-N
Isomeric SMILESCCC(=O)OC\C=C(\C)CCC=C(C)C
Average Molecular Weight210.3126
Monoisotopic Molecular Weight210.161979948
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 74.24%; H 10.54%; O 15.21%DFC
Melting PointNot Available
Boiling PointBp8 118-120°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd3030 0.92DFC
Refractive Indexn30D 1.4583DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0ar9-9600000000-f257fb5330fa8c38781dSpectrum
EI-MSMass Spectrum (Electron Ionization)splash10-0a4i-9800000000-24fa3ff739ff064312abSpectrum
EI-MSMass Spectrum (Electron Ionization)splash10-0a4i-8900000000-5b42adf83e422cffefb6Spectrum
GC-MSNeryl propionate, non-derivatized, GC-MS Spectrumsplash10-014l-9100000000-2e0f1e77d40cf1eab2f5Spectrum
GC-MSNeryl propionate, non-derivatized, GC-MS Spectrumsplash10-014l-9100000000-2e0f1e77d40cf1eab2f5Spectrum
Predicted GC-MSNeryl propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ar9-9600000000-f257fb5330fa8c38781dSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fr-5950000000-83906ea8eec63eda8ee7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9600000000-4cec341190355ebaa8e4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldi-9100000000-681f954b00ebadab9980Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9370000000-9188f78aa531d9f5bc6bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9200000000-d31065d656fbf543fac7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9300000000-45e472aa108728329088Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9300000000-8c6733edff435e342e53Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9200000000-02cab8df7e1c56ff2c3dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-f2eb9f46fa4edbed46cdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9010000000-959987d3f6d69d861b4cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9100000000-01494857f19fc13a4cf5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-7cb718f1188e4e255c8dSpectrum
NMR
TypeDescriptionView
ChemSpider ID4517915
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5365982
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38258
CRC / DFC (Dictionary of Food Compounds) IDJVC33-F:LDL27-Z
EAFUS ID1478
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1005591
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
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fresh
  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.
fruity
  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.
tropical
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference