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 IDHMDB0030430
Secondary Accession Numbers
  • HMDB30430
Metabolite Identification
Common NameLinalyl caprylate
DescriptionLinalyl caprylate 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 caprylate.
Structure
Data?1563861983
Synonyms
ValueSource
Linalyl caprylic acidGenerator
1,5-Dimethyl-1-vinyl-4-hexenyl octanoateHMDB
1-Ethenyl-1,5-dimethyl-4-hexenyl octanoateHMDB
3,7-Dimethyl-1,6-octadien-3-yl octanoateHMDB
FEMA 2644HMDB
Linalyl octanoateHMDB
Linalyl octoateHMDB
Octanoic acid, 1,5-dimethyl-1-vinyl-4-hexenyl esterHMDB
Octanoic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl esterHMDB
Octanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl esterHMDB
3,7-Dimethylocta-1,6-dien-3-yl octanoic acidGenerator
Chemical FormulaC18H32O2
Average Molecular Weight280.4455
Monoisotopic Molecular Weight280.240230268
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl octanoate
Traditional Name3,7-dimethylocta-1,6-dien-3-yl octanoate
CAS Registry Number10024-64-3
SMILES
CCCCCCCC(=O)OC(C)(CCC=C(C)C)C=C
InChI Identifier
InChI=1S/C18H32O2/c1-6-8-9-10-11-14-17(19)20-18(5,7-2)15-12-13-16(3)4/h7,13H,2,6,8-12,14-15H2,1,3-5H3
InChI KeyOJKMRECJBIPPRG-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 Point334.74 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.0087 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.964 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00072 g/LALOGPS
logP6.02ALOGPS
logP6.01ChemAxon
logS-5.6ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity86.99 m³·mol⁻¹ChemAxon
Polarizability35.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+171.42431661259
DarkChem[M-H]-169.39231661259
DeepCCS[M+H]+178.71330932474
DeepCCS[M-H]-176.35530932474
DeepCCS[M-2H]-209.24130932474
DeepCCS[M+Na]+184.83730932474
AllCCS[M+H]+181.732859911
AllCCS[M+H-H2O]+178.932859911
AllCCS[M+NH4]+184.332859911
AllCCS[M+Na]+185.032859911
AllCCS[M-H]-174.532859911
AllCCS[M+Na-2H]-175.832859911
AllCCS[M+HCOO]-177.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Linalyl caprylateCCCCCCCC(=O)OC(C)(CCC=C(C)C)C=C2125.7Standard polar33892256
Linalyl caprylateCCCCCCCC(=O)OC(C)(CCC=C(C)C)C=C1709.9Standard non polar33892256
Linalyl caprylateCCCCCCCC(=O)OC(C)(CCC=C(C)C)C=C1804.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Linalyl caprylate GC-MS (Non-derivatized) - 70eV, Positivesplash10-014r-9610000000-c671a4788828b28273102017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Linalyl caprylate 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 caprylate 10V, Positive-QTOFsplash10-001r-2890000000-b5e14de0a45c37a0085e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl caprylate 20V, Positive-QTOFsplash10-0ar9-9710000000-16bad186982eb35748b62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl caprylate 40V, Positive-QTOFsplash10-014l-9100000000-0c4e9b353ff9d98ca4262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl caprylate 10V, Negative-QTOFsplash10-004i-1690000000-dcd0d025de0db5e286ac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl caprylate 20V, Negative-QTOFsplash10-0fb9-1920000000-bc330bf7d61666f750672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl caprylate 40V, Negative-QTOFsplash10-0fbl-5900000000-e172c8f00c718351ca562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl caprylate 10V, Negative-QTOFsplash10-004i-0190000000-cfdfa5bf07a6204e6a642021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl caprylate 20V, Negative-QTOFsplash10-000l-1910000000-6a1ee947ab1700b0e99b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl caprylate 40V, Negative-QTOFsplash10-0fbi-3900000000-ef010282121ffe31ed542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl caprylate 10V, Positive-QTOFsplash10-001r-9820000000-93c1cb6538cf2832664c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl caprylate 20V, Positive-QTOFsplash10-001i-9200000000-365056c3d365d2fb98882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl caprylate 40V, Positive-QTOFsplash10-0019-9500000000-f7175812daa111ec11eb2021-09-22Wishart 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 IDFDB002294
KNApSAcK IDNot Available
Chemspider ID55359
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61435
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1007321
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.