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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:39 UTC
Update Date2019-07-23 06:10:59 UTC
HMDB IDHMDB0032407
Secondary Accession Numbers
  • HMDB32407
Metabolite Identification
Common NameMethyl hexyl ether
DescriptionMethyl hexyl ether, also known as 1-methoxy-hexane or hexyl methyl ether, belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. Based on a literature review very few articles have been published on Methyl hexyl ether.
Structure
Data?1563862259
Synonyms
ValueSource
1-Methoxy-hexaneHMDB
1-MethoxyhexaneHMDB
Ether, hexyl methylHMDB
Hexyl methyl etherHMDB
Methyl-N-hexyl etherHMDB
Methyl hexyl etherMeSH
Chemical FormulaC7H16O
Average Molecular Weight116.2013
Monoisotopic Molecular Weight116.120115134
IUPAC Name1-methoxyhexane
Traditional Namehexane, 1-methoxy-
CAS Registry Number4747-07-3
SMILES
CCCCCCOC
InChI Identifier
InChI=1S/C7H16O/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3
InChI KeyICBJCVRQDSQPGI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.81 g/LALOGPS
logP10(2.76) g/LALOGPS
logP10(2.34) g/LChemAxon
logS10(-2.2) g/LALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity36.09 m³·mol⁻¹ChemAxon
Polarizability15.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+125.7431661259
DarkChem[M-H]-122.9831661259
DeepCCS[M+H]+133.53530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl hexyl etherCCCCCCOC910.1Standard polar33892256
Methyl hexyl etherCCCCCCOC809.6Standard non polar33892256
Methyl hexyl etherCCCCCCOC809.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl hexyl ether EI-B (Non-derivatized)splash10-052b-9000000000-1e0f4edc8b6e4132c4e12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl hexyl ether EI-B (Non-derivatized)splash10-052b-9000000000-1e0f4edc8b6e4132c4e12018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl hexyl ether GC-MS (Non-derivatized) - 70eV, Positivesplash10-002e-9000000000-4a887ecbdf2f5bc993792017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl hexyl ether 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 - Methyl hexyl ether 10V, Positive-QTOFsplash10-014i-5900000000-4bccab4e83a6876d99b92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl hexyl ether 20V, Positive-QTOFsplash10-014r-9500000000-b28a513a000b80ad5edd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl hexyl ether 40V, Positive-QTOFsplash10-052f-9000000000-10cb7f27d76a47cb88f02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl hexyl ether 10V, Negative-QTOFsplash10-014i-1900000000-95cac7bb42e05cf348d32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl hexyl ether 20V, Negative-QTOFsplash10-014i-4900000000-2b0ebde2015595911da92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl hexyl ether 40V, Negative-QTOFsplash10-001i-9000000000-2566a5027dc23ccd49f42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl hexyl ether 10V, Positive-QTOFsplash10-052f-9000000000-eaa2f14fef7829c812b92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl hexyl ether 20V, Positive-QTOFsplash10-0a4l-9000000000-9883fb397711dd1cb19e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl hexyl ether 40V, Positive-QTOFsplash10-0006-9000000000-18fe8a3f32c23fecdfcd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl hexyl ether 10V, Negative-QTOFsplash10-014i-0900000000-17b499e45ef26c65acab2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl hexyl ether 20V, Negative-QTOFsplash10-02t9-2900000000-8b664d293825962514a82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl hexyl ether 40V, Negative-QTOFsplash10-0a4l-9000000000-cf743a722620f9a4728b2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB009842
KNApSAcK IDNot Available
Chemspider ID70849
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78484
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .