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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:44 UTC
Update Date2019-01-11 19:40:20 UTC
HMDB IDHMDB0030429
Secondary Accession Numbers
  • HMDB30429
Metabolite Identification
Common NameLinalyl hexanoate
DescriptionLinalyl hexanoate is a food flavoran
Structure
Data?1547235620
Synonyms
ValueSource
1,5-Dimethyl-1-vinyl-4-hexenyl hexanoateHMDB
1,5-Dimethyl-1-vinylhex-4-enyl hexanoateHMDB
1-Ethenyl-1,5-dimethyl-4-hexenyl hexanoateHMDB
3,7-Dimethyl-1,6-octadien-3-yl hexanoateHMDB
FEMA 2643HMDB
Hexanoic acid, 1,5-dimethyl-1-vinyl-4-hexenyl esterHMDB
Hexanoic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl esterHMDB
Hexanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl esterHMDB
Linalyl caproateHMDB
Linalyl capronateHMDB
Linalyl hexoateHMDB
Linalyl N-hexanoateHMDB
Chemical FormulaC16H28O2
Average Molecular Weight252.3923
Monoisotopic Molecular Weight252.20893014
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl hexanoate
Traditional Name3,7-dimethylocta-1,6-dien-3-yl hexanoate
CAS Registry Number7779-23-9
SMILES
CCCCCC(=O)OC(C)(CCC=C(C)C)C=C
InChI Identifier
InChI=1S/C16H28O2/c1-6-8-9-12-15(17)18-16(5,7-2)13-10-11-14(3)4/h7,11H,2,6,8-10,12-13H2,1,3-5H3
InChI KeyALKCLFLTXBBMMP-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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

Biological role:

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0023 g/LALOGPS
logP5.16ALOGPS
logP5.12ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity77.79 m³·mol⁻¹ChemAxon
Polarizability31.13 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-ad70669a159f23693897JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-ad70669a159f23693897JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01bi-9510000000-6acbb21451cde2fc52d2JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zfr-6490000000-85f0d2fd46ce93548b27JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4j-9200000000-5b545d561d556921569eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9000000000-1066f1df0a1693fc2142JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1490000000-c2aaf64212915bdcbddaJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-3920000000-7a984162c6465c4fb8f6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ftu-7900000000-c2e5bb3e956a8de74016JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB002293
KNApSAcK IDNot Available
Chemspider ID490773
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound564550
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.