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Showing Compound Linalyl isovalerate (FDB002292)

Record Information
Version1.0
Creation date2010-04-08 22:05:19 UTC
Update date2025-11-18 22:36:19 UTC
Primary IDFDB002292
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameLinalyl isovalerate
DescriptionLinalyl isovalerate belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a significant number of articles have been published on Linalyl isovalerate.
CAS Number1118-27-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Linalyl isovaleric acidGenerator
1,5-Dimethyl-1-vinyl-4-hexenyl 3-methylbutanoateHMDB
1,6-Octadien-3-ol, 4,7-dimethyl-, isovalerateHMDB
3,7-Dimethyl-1,6-octadien-3-yl isovalerateHMDB, MeSH
FEMA 2646HMDB
Linalyl 3-methylbutanoateHMDB
Linalyl iso-valerateHMDB
3,7-Dimethylocta-1,6-dien-3-yl 3-methylbutanoic acidGenerator
Linalyl isovalerateMeSH
Predicted Properties
PropertyValueSource
Water Solubility0.0083 g/LALOGPS
logP4.83ALOGPS
logP4.52ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity73.13 m³·mol⁻¹ChemAxon
Polarizability28.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H26O2
IUPAC name3,7-dimethylocta-1,6-dien-3-yl 3-methylbutanoate
InChI IdentifierInChI=1S/C15H26O2/c1-7-15(6,10-8-9-12(2)3)17-14(16)11-13(4)5/h7,9,13H,1,8,10-11H2,2-6H3
InChI KeyWCDGWAIZRYMVOW-UHFFFAOYSA-N
Isomeric SMILESCC(C)CC(=O)OC(C)(CCC=C(C)C)C=C
Average Molecular Weight238.3657
Monoisotopic Molecular Weight238.193280076
Classification
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Fatty acid ester
  • Fatty acyl
  • 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:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 75.58%; H 10.99%; O 13.42%DFC
Melting PointNot Available
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
GC-MSLinalyl isovalerate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-5d233945f4b2049b1bf8Spectrum
GC-MSLinalyl isovalerate, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-5d233945f4b2049b1bf8Spectrum
Predicted GC-MSLinalyl isovalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00kr-9400000000-5cf51c40b26c5209f235Spectrum
Predicted GC-MSLinalyl isovalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSLinalyl isovalerate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-6890000000-81dd1df734270b2b813e2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9300000000-45ecee37cbf7b1d7ff1a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9100000000-8b09ad266cebe7bb5af02016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-3590000000-a37f33f38864e03cf24e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udr-3930000000-84e6a346bfdf03327ad42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fui-8900000000-4bf6b49b6b6dd7f910f02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f79-0950000000-2e3f00a472b77aefa5b82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2900000000-ecea135b2dc110f7ccc62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fe0-3900000000-c1fe72bf857e605020402021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9400000000-7f502a22a8dc244c0ec82021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9200000000-69a7219c258dc292e77a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05nu-9300000000-cf5a2e90ccc189b0469e2021-09-24View Spectrum
NMRNot Available
ChemSpider ID209768
ChEMBL IDCHEMBL3183593
KEGG Compound IDNot Available
Pubchem Compound ID240119
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30428
CRC / DFC (Dictionary of Food Compounds) IDJXL03-D:CJO30-F
EAFUS ID2049
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID1118-27-0
GoodScent IDrw1030641
SuperScent ID240119
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
sweet
  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
apple
  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
citrus
  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.
sage
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bergamot
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lavender
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peach
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apricot
  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