Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:13:43 UTC
Update date2018-05-29 01:36:37 UTC
Primary IDFDB018437
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCitronellyl isovalerate
DescriptionIt is used in food flavouring
CAS Number68922-10-1
Structure
Thumb
Synonyms
SynonymSource
Citronellyl isovaleric acidGenerator
(1)-3,7-Dimethyloct-6-enyl isovalerateHMDB
3,7-Dimethyl-6-octen-1-yl 3-methylbutanoateHMDB
3,7-Dimethyl-6-octenyl 3-methylbutanoateHMDB
3,7-Dimethyl-6-octenyl isovalerateHMDB
3,7-Dimethyloct-6-enyl isovalerateHMDB
Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octen-1-yl esterHMDB
Butanoic acid, 3-methyl-, 3,7-dimethyl-6-octenyl esterHMDB
Citronellyl iso-valerateHMDB
Citronellyl isovaleratedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0094 g/LALOGPS
logP5.07ALOGPS
logP4.63ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity73.41 m³·mol⁻¹ChemAxon
Polarizability29.99 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 3-methylbutanoate
InChI IdentifierInChI=1S/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,13-14H,6,8-11H2,1-5H3
InChI KeyWZTNQQJXPYEGAF-UHFFFAOYSA-N
Isomeric SMILESCC(C)CC(=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 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
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 253°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 0.88DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05o1-9300000000-a81be8d6a7ab8d4b3734View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05o3-9100000000-a9a3921ca5e9af8873b4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05o1-9300000000-a81be8d6a7ab8d4b3734View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05o3-9100000000-a9a3921ca5e9af8873b4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bti-9810000000-ce4add1575bd7bb8b690View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000f-7790000000-5c500730fe99093cd33dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-9300000000-5673f5c1015d888416d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-9100000000-3a6e66ddcfcc86778177View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0019-7590000000-37fb81b4fa537fa95110View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zgr-9810000000-bc9541d4ff6fceddba0cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pc0-9400000000-b3e47d58160f630a35b4View in MoNA
ChemSpider ID99993
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID111440
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38954
CRC / DFC (Dictionary of Food Compounds) IDJRJ33-M:LKQ46-A
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1015861
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
honey
  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.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chamomile
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
blackcurrant
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple
  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