Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:44 UTC
Update Date2022-03-07 02:52:32 UTC
HMDB IDHMDB0030429
Secondary Accession Numbers
  • HMDB30429
Metabolite Identification
Common NameLinalyl hexanoate
DescriptionLinalyl hexanoate 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 small amount of articles have been published on Linalyl hexanoate.
Structure
Data?1563861983
Synonyms
ValueSource
Linalyl hexanoic acidGenerator
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
3,7-Dimethylocta-1,6-dien-3-yl hexanoic acidGenerator
Linalyl hexanoateMeSH
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
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
Physiological effect
Disposition
Process
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point252.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.086 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.959 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+164.85631661259
DarkChem[M-H]-161.39431661259
DeepCCS[M+H]+169.12230932474
DeepCCS[M-H]-166.76430932474
DeepCCS[M-2H]-199.90430932474
DeepCCS[M+Na]+175.52930932474
AllCCS[M+H]+171.032859911
AllCCS[M+H-H2O]+167.932859911
AllCCS[M+NH4]+173.932859911
AllCCS[M+Na]+174.732859911
AllCCS[M-H]-167.832859911
AllCCS[M+Na-2H]-168.932859911
AllCCS[M+HCOO]-170.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Linalyl hexanoateCCCCCC(=O)OC(C)(CCC=C(C)C)C=C1928.3Standard polar33892256
Linalyl hexanoateCCCCCC(=O)OC(C)(CCC=C(C)C)C=C1561.3Standard non polar33892256
Linalyl hexanoateCCCCCC(=O)OC(C)(CCC=C(C)C)C=C1616.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Linalyl hexanoate EI-B (Non-derivatized)splash10-0006-9000000000-ad70669a159f236938972017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Linalyl hexanoate EI-B (Non-derivatized)splash10-0006-9000000000-ad70669a159f236938972018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Linalyl hexanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-01bi-9510000000-6acbb21451cde2fc52d22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Linalyl hexanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl hexanoate 10V, Positive-QTOFsplash10-0zfr-6490000000-85f0d2fd46ce93548b272017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl hexanoate 20V, Positive-QTOFsplash10-0a4j-9200000000-5b545d561d556921569e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl hexanoate 40V, Positive-QTOFsplash10-066r-9000000000-1066f1df0a1693fc21422017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl hexanoate 10V, Negative-QTOFsplash10-0udi-1490000000-c2aaf64212915bdcbdda2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl hexanoate 20V, Negative-QTOFsplash10-0udi-3920000000-7a984162c6465c4fb8f62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl hexanoate 40V, Negative-QTOFsplash10-0ftu-7900000000-c2e5bb3e956a8de740162017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl hexanoate 10V, Negative-QTOFsplash10-0udj-6960000000-00a5a97830074bb769d52021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl hexanoate 20V, Negative-QTOFsplash10-00kb-6900000000-bdce7a42f4a78eade5cf2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl hexanoate 40V, Negative-QTOFsplash10-0fdt-7900000000-5e8eb38dcf202d9f23f02021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl hexanoate 10V, Positive-QTOFsplash10-001r-9400000000-ac6d83fbce8d817401492021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl hexanoate 20V, Positive-QTOFsplash10-001i-9100000000-681c402e5762c462151b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl hexanoate 40V, Positive-QTOFsplash10-05o9-9300000000-a3f59c66178618522b5b2021-09-25Wishart LabView Spectrum
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
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1030571
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.