Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:00:50 UTC

Update Date

2023-02-21 17:26:41 UTC

HMDB ID

HMDB0038679

Secondary Accession Numbers

HMDB38679

Metabolite Identification

Common Name

1-Methoxy-1-pentyloxyethane

Description

1-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

COMPND    HMDB0038679
HETATM    1  C1  UNL     1      -3.142  -0.474  -1.003  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.205   0.686  -0.804  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.039   1.006   0.684  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.480  -0.184   1.412  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.132  -0.605   0.888  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.814   0.415   1.009  1.00  0.00           O  
HETATM    7  C6  UNL     1       2.023  -0.022   0.517  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.105  -0.012   1.599  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.418   0.860  -0.489  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.588   0.145  -1.662  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.851  -0.465  -0.127  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.701  -0.419  -1.962  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.564  -1.425  -1.032  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.187   0.503  -1.199  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.615   1.557  -1.328  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.074   1.163   1.065  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.479   1.930   0.820  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.171  -1.020   1.332  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.345   0.109   2.474  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.163  -0.995  -0.140  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.225  -1.436   1.532  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.939  -1.067   0.153  1.00  0.00           H  
HETATM   23  H13 UNL     1       3.060   0.930   2.158  1.00  0.00           H  
HETATM   24  H14 UNL     1       4.097  -0.102   1.128  1.00  0.00           H  
HETATM   25  H15 UNL     1       2.987  -0.901   2.269  1.00  0.00           H  
HETATM   26  H16 UNL     1       2.904   0.807  -2.494  1.00  0.00           H  
HETATM   27  H17 UNL     1       3.355  -0.652  -1.587  1.00  0.00           H  
HETATM   28  H18 UNL     1       1.633  -0.331  -1.983  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7
CONECT    7    8    9   22
CONECT    8   23   24   25
CONECT    9   10
CONECT   10   26   27   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-(1-Methoxyethoxy)pentane	HMDB
Acetaldehyde methyl pentyl acetal	HMDB

Chemical Formula

C₈H₁₈O₂

Average Molecular Weight

146.2273

Monoisotopic Molecular Weight

146.13067982

IUPAC Name

1-methoxy-1-(pentyloxy)ethane

Traditional Name

1-methoxy-1-(pentyloxy)ethane

CAS Registry Number

73142-32-2

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 Key

DSXZWFNXPOIWEO-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Acetals

Alternative Parents

Hydrocarbon derivatives

Substituents

Acetal
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038679)
Cytoplasm (HMDB: HMDB0038679)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038679)

Source

Exogenous

Food

Food (HMDB: HMDB0038679)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038679)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038679)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	156.00 to 157.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1068 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.208 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.66 g/L	ALOGPS
logP	2.01	ALOGPS
logP	2.19	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	42.18 m³·mol⁻¹	ChemAxon
Polarizability	18.29 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	132.519	31661259
DarkChem	[M-H]-	129.809	31661259
DeepCCS	[M+H]+	136.611	30932474
DeepCCS	[M-H]-	133.611	30932474
DeepCCS	[M-2H]-	170.185	30932474
DeepCCS	[M+Na]+	145.235	30932474
AllCCS	[M+H]+	137.2	32859911
AllCCS	[M+H-H2O]+	133.2	32859911
AllCCS	[M+NH4]+	140.9	32859911
AllCCS	[M+Na]+	142.0	32859911
AllCCS	[M-H]-	138.6	32859911
AllCCS	[M+Na-2H]-	141.2	32859911
AllCCS	[M+HCOO]-	144.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Methoxy-1-pentyloxyethane	CCCCCOC(C)OC	1114.5	Standard polar	33892256
1-Methoxy-1-pentyloxyethane	CCCCCOC(C)OC	932.5	Standard non polar	33892256
1-Methoxy-1-pentyloxyethane	CCCCCOC(C)OC	919.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methoxy-1-pentyloxyethane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9000000000-6dfc5f4620aa38b76eaf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methoxy-1-pentyloxyethane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Methoxy-1-pentyloxyethane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-1-pentyloxyethane 10V, Positive-QTOF	splash10-0002-7900000000-bd0b08f4abe46464e850	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-1-pentyloxyethane 20V, Positive-QTOF	splash10-00di-9100000000-70e26fede03639e7a4d1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-1-pentyloxyethane 40V, Positive-QTOF	splash10-0abc-9000000000-a01360f6114780d4a755	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-1-pentyloxyethane 10V, Negative-QTOF	splash10-0002-6900000000-f9a55fe40552f84eb426	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-1-pentyloxyethane 20V, Negative-QTOF	splash10-056r-9200000000-a9aa7a9e81902445b364	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-1-pentyloxyethane 40V, Negative-QTOF	splash10-0a4l-9000000000-875ad1a3d17ffd04aac2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-1-pentyloxyethane 10V, Positive-QTOF	splash10-0abc-9000000000-521826ba281921cb96f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-1-pentyloxyethane 20V, Positive-QTOF	splash10-0a4i-9000000000-a66055e3647fca12d219	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-1-pentyloxyethane 40V, Positive-QTOF	splash10-052f-9000000000-327524680938f8c8854f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-1-pentyloxyethane 10V, Negative-QTOF	splash10-0006-9100000000-ab48ebe8a7e7b72fbc7c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-1-pentyloxyethane 20V, Negative-QTOF	splash10-052f-9000000000-5bbc8f12336545cf58dc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methoxy-1-pentyloxyethane 40V, Negative-QTOF	splash10-052f-9000000000-7d4d6e72155e0a8b056e	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018083

KNApSAcK ID

Not Available

Chemspider ID

10427684

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12613663

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1587021

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-Methoxy-1-pentyloxyethane (HMDB0038679)

MOL for HMDB0038679 (1-Methoxy-1-pentyloxyethane)

3D MOL for HMDB0038679 (1-Methoxy-1-pentyloxyethane)

3D SDF for HMDB0038679 (1-Methoxy-1-pentyloxyethane)

3D-SDF for HMDB0038679 (1-Methoxy-1-pentyloxyethane)

PDB for HMDB0038679 (1-Methoxy-1-pentyloxyethane)

3D PDB for HMDB0038679 (1-Methoxy-1-pentyloxyethane)

SMILES for HMDB0038679 (1-Methoxy-1-pentyloxyethane)

INCHI for HMDB0038679 (1-Methoxy-1-pentyloxyethane)

Structure for HMDB0038679 (1-Methoxy-1-pentyloxyethane)

3D Structure for HMDB0038679 (1-Methoxy-1-pentyloxyethane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra