Back to Compounds

Showing Compound Geranyl valerate (FDB020001)

Record Information
Version1.0
Creation date2010-04-08 22:14:44 UTC
Update date2019-11-26 03:18:15 UTC
Primary IDFDB020001
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGeranyl valerate
DescriptionGeranyl valerate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Geranyl valerate.
CAS Number10402-47-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Geranyl valeric acidGenerator
(2E)-3,7-Dimethyl-2,6-octadienyl pentanoateHMDB
3,7-Dimethyl-2,6-octadienyl ester(e)-pentanoic acidHMDB
Geranyl pentanoateHMDB
Pentanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl esterHMDB
Pentanoic acid, (2E)-3,7-dimethyl-2,6-octadienyl esterHMDB
Geranyl valeratedb_source
Pentanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.025 g/LALOGPS
logP5.61ALOGPS
logP4.53ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity74.16 m³·mol⁻¹ChemAxon
Polarizability29.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H26O2
IUPAC name(2Z)-3,7-dimethylocta-2,6-dien-1-yl pentanoate
InChI IdentifierInChI=1S/C15H26O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,11H,5-7,9-10,12H2,1-4H3/b14-11-
InChI KeyCVSWGLSBJFKWMW-KAMYIIQDSA-N
Isomeric SMILESCCCCC(=O)OC\C=C(\C)CCC=C(C)C
Average Molecular Weight238.3657
Monoisotopic Molecular Weight238.193280076
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
  • 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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 75.58%; H 10.99%; O 13.42%DFC
Melting PointMp 291°DFC
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSGeranyl valerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ap0-9800000000-83efe2f6db334558da76Spectrum
Predicted GC-MSGeranyl valerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGeranyl valerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-5970000000-c94fc96032d33f5533da2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9400000000-9cf7b8af4353597adeb62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ap3-9100000000-fe039f20cd27a736ca502017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0019-6690000000-680ea0b9fa504c29805c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-6910000000-377bf626756d764d41822017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-9600000000-9dcedb41369b02001acf2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001r-9410000000-730bfb2b2ca47f7cbc042021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9200000000-963239795ce7362d5d892021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9100000000-9ae8af376e1bb2a4f42b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9230000000-974e60ae4eaa15af80f52021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f79-6920000000-78a5f9f69a9ac3aa88e72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-88c41c9964690aed46872021-09-23View Spectrum
NMRNot Available
ChemSpider ID4941014
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6436375
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40281
CRC / DFC (Dictionary of Food Compounds) IDJVC33-F:MHY97-U
EAFUS ID1480
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID10402-47-8
GoodScent IDrw1025021
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
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.
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
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple
  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