Record Information
Version1.0
Creation date2010-04-08 22:12:19 UTC
Update date2018-05-29 01:25:18 UTC
Primary IDFDB016236
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCitronellyl pentanoate
DescriptionFlavouring ingredient. Constituent of Boronia citriodora essence. Citronellyl pentanoate is found in herbs and spices.
CAS Number7540-53-6
Structure
Thumb
Synonyms
SynonymSource
Citronellyl pentanoic acidGenerator
3,7-Dimethyl-6-octen-1-yl pentanoateHMDB
3,7-Dimethyl-6-octen-1-yl valerateHMDB
3,7-Dimethyloct-6-enyl valerateHMDB
Citronellyl valerateHMDB
e469HMDB
FEMA 2317HMDB
Pentanoic acid, 3,7-dimethyl-6-octen-1-yl esterHMDB
Pentanoic acid, 3,7-dimethyl-6-octenyl esterHMDB
Valeric acid, 3,7-dimethyl-6-octen-1-yl esterHMDB
Citronellyl pentanoatedb_source
E469db_source
Predicted Properties
PropertyValueSource
Water Solubility0.0044 g/LALOGPS
logP5.41ALOGPS
logP4.78ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity73.47 m³·mol⁻¹ChemAxon
Polarizability30.66 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H28O2
IUPAC name3,7-dimethyloct-6-en-1-yl pentanoate
InChI IdentifierInChI=1S/C15H28O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,14H,5-7,9-12H2,1-4H3
InChI KeyPFOJEJPZUVQHEH-UHFFFAOYSA-N
Isomeric SMILESCCCCC(=O)OCCC(C)CCC=C(C)C
Average Molecular Weight240.3816
Monoisotopic Molecular Weight240.20893014
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.95%; H 11.74%; O 13.31%DFC
Melting PointNot Available
Boiling PointBp 237°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd15.5 0.89DFC
Refractive Indexn20D 1.4435DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05o3-9100000000-3dede51a691444e8a0a7View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05o3-9100000000-3dede51a691444e8a0a7View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bti-9710000000-1a30048fa4836698bcb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000f-6790000000-2fb6f93b9e18c9b60c09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9400000000-fd5d3fee02850941e87aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9100000000-56e6d5394062167caee3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0019-6590000000-04e3d257856823908172View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zgi-8910000000-065e670a5b4379600e68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5c-9400000000-0f2ed36363dbfd2040eaView in MoNA
ChemSpider ID55342
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61416
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37229
CRC / DFC (Dictionary of Food Compounds) IDJRJ33-M:KOY19-Z
EAFUS ID705
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID7540-53-6
GoodScent IDrw1015841
SuperScent ID61416
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
warm
  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
honey
  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
  3. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herb
  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
  3. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  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