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Record Information
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:43 UTC
Update Date2019-07-23 06:06:23 UTC
Secondary Accession Numbers
  • HMDB30426
Metabolite Identification
Common NameLinalyl isobutyrate
DescriptionLinalyl isobutyrate, also known as fema 2640, belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Linalyl isobutyrate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Linalyl isobutyric acidGenerator
(1)-1,5-Dimethyl-1-vinylhex-4-enyl isobutyrateHMDB
1,5-Dimethyl-1-vinyl-4-hexenyl 2-methylpropanoateHMDB
1,5-Dimethyl-1-vinyl-4-hexenyl isobutyrateHMDB
1,5-Dimethyl-1-vinylhex-4-enyl isobutyrateHMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, isobutyrateHMDB
1-Ethenyl-1,5-dimethyl-4-hexenyl 2-methylpropanoateHMDB
3, 7-Dimethyl-1,6-octadien-3-yl isobutyrateHMDB
3,7-Dimethyl-1, 6-octadienyl isobutyrateHMDB
3,7-Dimethyl-1,6-octadien-3-ol isobutyrateHMDB
3,7-Dimethyl-1,6-octadien-3-yl 2-methylpropanoateHMDB
3,7-Dimethyl-1,6-octadien-3-yl isobutanoateHMDB
3,7-Dimethyl-1,6-octadien-3-yl isobutyrateHMDB
3,7-Dimethyl-1,6-octadienyl isobutyrateHMDB
Isobutyric acid, 1,5-dimethyl-1-vinyl-4-hexenyl esterHMDB
Isobutyric acid, linalyl esterHMDB
Isobutyric acid, linalyl ester (6ci)HMDB
Linalol isobutyrateHMDB
Linalool isobutyrateHMDB
Linalool, isobutyrateHMDB
Linalyl 2-methylpropanoateHMDB
3,7-Dimethylocta-1,6-dien-3-yl 2-methylpropanoic acidGenerator
Linalyl isobutyrateMeSH
Chemical FormulaC14H24O2
Average Molecular Weight224.3392
Monoisotopic Molecular Weight224.177630012
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate
Traditional Name3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate
CAS Registry Number78-35-3
InChI Identifier
Chemical Taxonomy
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
  • Acyclic monoterpenoid
  • 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

Route of exposure:

Biological location:



Naturally occurring process:


Industrial application:

Biological role:

Physical Properties
Experimental Properties
Melting Point< 25 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
Water Solubility0.021 g/LALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity68.56 m³·mol⁻¹ChemAxon
Polarizability27.06 ųChemAxon
Number of Rings0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-95e0e1093fb13ae05231Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-95e0e1093fb13ae05231Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00rf-9300000000-db34caace2e4450a7e03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-5690000000-f7d8af9f52d56cacac27Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00y0-9410000000-0eac462fe1f7a7b4346dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xr-9000000000-399a506587238b8f643eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1290000000-70a952bdbd50ab7c6909Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dr-8980000000-3d7c928cce758bf03173Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-9500000000-f8fef26cf1ae8bc6dee2Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
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
FooDB IDFDB002290
KNApSAcK IDNot Available
Chemspider ID6284
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6532
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
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.