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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:29:53 UTC
Update Date2022-03-07 02:52:08 UTC
HMDB IDHMDB0029351
Secondary Accession Numbers
  • HMDB29351
Metabolite Identification
Common NameGeranyl hexanoate
DescriptionGeranyl hexanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a significant number of articles have been published on Geranyl hexanoate.
Structure
Data?1582753407
Synonyms
ValueSource
Geranyl hexanoic acidGenerator
(2E)-3,7-Dimethyl-2,6-octadienyl hexanoateHMDB
(e)-3,7-Dimethyl-2,6-octadienyl hexanoateHMDB
(e)-3,7-Dimethylocta-2,6-dien-1-yl N-hexanoateHMDB
3,7-Dimethyl-2,6-octadienyl ester(e)-hexanoic acidHMDB
3,7-Dimethyl-hexanoate(e)-2,6-octadien-1-olHMDB
3,7-Dimethylocta-2,6-dien-1-yl ester(e)-hexanoic acidHMDB
FEMA 2515HMDB
Geranyl caproateHMDB
Geranyl N-hexanoateHMDB
Hexanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl esterHMDB
Hexanoic acid, (2E)-3,7-dimethyl-2,6-octadienyl esterHMDB
Hexanoic acid, (2Z)-3,7-dimethyl-2,6-octadien-1-yl esterHMDB
Hexanoic acid, (2Z)-3,7-dimethyl-2,6-octadienyl esterHMDB
Neryl caproateHMDB
Neryl hexanoateHMDB
trans-3,7-Dimethyl-2,6-octadien-1-yl hexanoateHMDB
(Z)-3,7-Dimethyl-2,6-octadienyl hexanoic acidGenerator
Chemical FormulaC16H28O2
Average Molecular Weight252.3923
Monoisotopic Molecular Weight252.20893014
IUPAC Name(2Z)-3,7-dimethylocta-2,6-dien-1-yl hexanoate
Traditional Name(2Z)-3,7-dimethylocta-2,6-dien-1-yl hexanoate
CAS Registry Number10032-02-7
SMILES
CCCCCC(=O)OC\C=C(\C)CCC=C(C)C
InChI Identifier
InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12-
InChI KeyARVSCQUZFFSNKF-QINSGFPZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Monoterpenoid
  • Acyclic monoterpenoid
  • Fatty acid ester
  • 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 Descriptors
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point98.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility0.073 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.230 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.013 g/LALOGPS
logP5.9ALOGPS
logP4.98ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity78.76 m³·mol⁻¹ChemAxon
Polarizability31.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+165.13731661259
DarkChem[M-H]-163.88431661259
DeepCCS[M+H]+168.77630932474
DeepCCS[M-H]-166.41830932474
DeepCCS[M-2H]-199.30430932474
DeepCCS[M+Na]+174.86930932474
AllCCS[M+H]+170.332859911
AllCCS[M+H-H2O]+167.232859911
AllCCS[M+NH4]+173.132859911
AllCCS[M+Na]+173.932859911
AllCCS[M-H]-168.132859911
AllCCS[M+Na-2H]-169.332859911
AllCCS[M+HCOO]-170.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Geranyl hexanoateCCCCCC(=O)OC\C=C(\C)CCC=C(C)C2039.8Standard polar33892256
Geranyl hexanoateCCCCCC(=O)OC\C=C(\C)CCC=C(C)C1652.7Standard non polar33892256
Geranyl hexanoateCCCCCC(=O)OC\C=C(\C)CCC=C(C)C1783.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Geranyl hexanoate EI-B (Non-derivatized)splash10-00kf-9100000000-14dc62fff3ebd13446152017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Geranyl hexanoate EI-B (Non-derivatized)splash10-00kf-9100000000-14dc62fff3ebd13446152018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Geranyl hexanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-05n0-9710000000-078c64f44658809006fd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Geranyl hexanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Geranyl 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 - Geranyl hexanoate 10V, Positive-QTOFsplash10-0udr-6890000000-b525fc40a381e625496d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl hexanoate 20V, Positive-QTOFsplash10-052s-9400000000-100284476e9b34d01d782017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl hexanoate 40V, Positive-QTOFsplash10-0aor-9100000000-f8516990d6c1fe74a8242017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl hexanoate 10V, Negative-QTOFsplash10-0udj-6690000000-e2e8912f2dbb25d5077f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl hexanoate 20V, Negative-QTOFsplash10-014j-5910000000-ffb60532bff1d0e2a35f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl hexanoate 40V, Negative-QTOFsplash10-01bd-9700000000-1b62b55a38eb09eb33ed2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl hexanoate 10V, Negative-QTOFsplash10-0f6t-9720000000-f52145abce9117d5766a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl hexanoate 20V, Negative-QTOFsplash10-00kb-7900000000-78f04d6496b99f414f062021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl hexanoate 40V, Negative-QTOFsplash10-0002-9000000000-9120d3cb076e3e38f41a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl hexanoate 10V, Positive-QTOFsplash10-001r-9410000000-033e1e97384df54e818f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl hexanoate 20V, Positive-QTOFsplash10-001i-9200000000-97ba3c06a205ccf5ed492021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl hexanoate 40V, Positive-QTOFsplash10-00kf-9000000000-29392c657edb86d2c6822021-09-24Wishart 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 IDFDB000412
KNApSAcK IDNot Available
Chemspider ID20122200
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12571389
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1016691
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.