Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:00:50 UTC
Update Date2023-02-21 17:26:41 UTC
HMDB IDHMDB0038679
Secondary Accession Numbers
  • HMDB38679
Metabolite Identification
Common Name1-Methoxy-1-pentyloxyethane
Description1-Methoxy-1-pentyloxyethane belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. 1-Methoxy-1-pentyloxyethane has been detected, but not quantified in, fruits. This could make 1-methoxy-1-pentyloxyethane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Methoxy-1-pentyloxyethane.
Structure
Data?1677000401
Synonyms
ValueSource
1-(1-Methoxyethoxy)pentaneHMDB
Acetaldehyde methyl pentyl acetalHMDB
Chemical FormulaC8H18O2
Average Molecular Weight146.2273
Monoisotopic Molecular Weight146.13067982
IUPAC Name1-methoxy-1-(pentyloxy)ethane
Traditional Name1-methoxy-1-(pentyloxy)ethane
CAS Registry Number73142-32-2
SMILES
CCCCCOC(C)OC
InChI Identifier
InChI=1S/C8H18O2/c1-4-5-6-7-10-8(2)9-3/h8H,4-7H2,1-3H3
InChI KeyDSXZWFNXPOIWEO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAcetals
Alternative Parents
Substituents
  • Acetal
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point156.00 to 157.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1068 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.208 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.66 g/LALOGPS
logP2.01ALOGPS
logP2.19ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity42.18 m³·mol⁻¹ChemAxon
Polarizability18.29 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]+132.51931661259
DarkChem[M-H]-129.80931661259
DeepCCS[M+H]+136.61130932474
DeepCCS[M-H]-133.61130932474
DeepCCS[M-2H]-170.18530932474
DeepCCS[M+Na]+145.23530932474
AllCCS[M+H]+137.232859911
AllCCS[M+H-H2O]+133.232859911
AllCCS[M+NH4]+140.932859911
AllCCS[M+Na]+142.032859911
AllCCS[M-H]-138.632859911
AllCCS[M+Na-2H]-141.232859911
AllCCS[M+HCOO]-144.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Methoxy-1-pentyloxyethaneCCCCCOC(C)OC1114.5Standard polar33892256
1-Methoxy-1-pentyloxyethaneCCCCCOC(C)OC932.5Standard non polar33892256
1-Methoxy-1-pentyloxyethaneCCCCCOC(C)OC919.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methoxy-1-pentyloxyethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-6dfc5f4620aa38b76eaf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methoxy-1-pentyloxyethane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methoxy-1-pentyloxyethane 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 - 1-Methoxy-1-pentyloxyethane 10V, Positive-QTOFsplash10-0002-7900000000-bd0b08f4abe46464e8502015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1-pentyloxyethane 20V, Positive-QTOFsplash10-00di-9100000000-70e26fede03639e7a4d12015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1-pentyloxyethane 40V, Positive-QTOFsplash10-0abc-9000000000-a01360f6114780d4a7552015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1-pentyloxyethane 10V, Negative-QTOFsplash10-0002-6900000000-f9a55fe40552f84eb4262015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1-pentyloxyethane 20V, Negative-QTOFsplash10-056r-9200000000-a9aa7a9e81902445b3642015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1-pentyloxyethane 40V, Negative-QTOFsplash10-0a4l-9000000000-875ad1a3d17ffd04aac22015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1-pentyloxyethane 10V, Positive-QTOFsplash10-0abc-9000000000-521826ba281921cb96f62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1-pentyloxyethane 20V, Positive-QTOFsplash10-0a4i-9000000000-a66055e3647fca12d2192021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1-pentyloxyethane 40V, Positive-QTOFsplash10-052f-9000000000-327524680938f8c8854f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1-pentyloxyethane 10V, Negative-QTOFsplash10-0006-9100000000-ab48ebe8a7e7b72fbc7c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1-pentyloxyethane 20V, Negative-QTOFsplash10-052f-9000000000-5bbc8f12336545cf58dc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-1-pentyloxyethane 40V, Negative-QTOFsplash10-052f-9000000000-7d4d6e72155e0a8b056e2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB018083
KNApSAcK IDNot Available
Chemspider ID10427684
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12613663
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1587021
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .