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

2012-09-11 22:53:10 UTC

Update Date

2023-02-21 17:25:54 UTC

HMDB ID

HMDB0037636

Secondary Accession Numbers

HMDB37636

Metabolite Identification

Common Name

xi-1-Butoxy-1-methoxyethane

Description

xi-1-Butoxy-1-methoxyethane 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. xi-1-Butoxy-1-methoxyethane has been detected, but not quantified in, fruits. This could make XI-1-butoxy-1-methoxyethane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-1-Butoxy-1-methoxyethane.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₇H₁₆O₂

Average Molecular Weight

132.2007

Monoisotopic Molecular Weight

132.115029756

IUPAC Name

1-butoxy-1-methoxyethane

Traditional Name

1-butoxy-1-methoxyethane

CAS Registry Number

Not Available

SMILES

CCCCOC(C)OC

InChI Identifier

InChI=1S/C7H16O2/c1-4-5-6-9-7(2)8-3/h7H,4-6H2,1-3H3

InChI Key

DGUULUIJEFJCKG-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: HMDB0037636)
Cytoplasm (HMDB: HMDB0037636)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037636)

Source

Exogenous

Food

Food (HMDB: HMDB0037636)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037636)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037636)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.59 g/L	ALOGPS
logP	1.53	ALOGPS
logP	1.74	ChemAxon
logS	-1.4	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	5	ChemAxon
Refractivity	37.58 m³·mol⁻¹	ChemAxon
Polarizability	16.11 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]+	129.019	31661259
DarkChem	[M-H]-	124.822	31661259
DeepCCS	[M+H]+	135.86	30932474
DeepCCS	[M-H]-	133.081	30932474
DeepCCS	[M-2H]-	169.521	30932474
DeepCCS	[M+Na]+	144.402	30932474
AllCCS	[M+H]+	133.4	32859911
AllCCS	[M+H-H2O]+	129.3	32859911
AllCCS	[M+NH4]+	137.2	32859911
AllCCS	[M+Na]+	138.3	32859911
AllCCS	[M-H]-	134.8	32859911
AllCCS	[M+Na-2H]-	137.8	32859911
AllCCS	[M+HCOO]-	141.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
xi-1-Butoxy-1-methoxyethane	CCCCOC(C)OC	1017.3	Standard polar	33892256
xi-1-Butoxy-1-methoxyethane	CCCCOC(C)OC	830.5	Standard non polar	33892256
xi-1-Butoxy-1-methoxyethane	CCCCOC(C)OC	813.3	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 - xi-1-Butoxy-1-methoxyethane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9000000000-11d7af43c794dc896d77	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-1-Butoxy-1-methoxyethane 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 - xi-1-Butoxy-1-methoxyethane 10V, Positive-QTOF	splash10-053r-7900000000-69405f284025dc66f694	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-1-Butoxy-1-methoxyethane 20V, Positive-QTOF	splash10-0a4i-9100000000-5cfa8e4aca520e612a09	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-1-Butoxy-1-methoxyethane 40V, Positive-QTOF	splash10-0a4i-9000000000-9e265fcee666dd246eac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-1-Butoxy-1-methoxyethane 10V, Negative-QTOF	splash10-001i-8900000000-4979eeaa623dfa6aed59	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-1-Butoxy-1-methoxyethane 20V, Negative-QTOF	splash10-056r-9200000000-e568730c7b27cca384e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-1-Butoxy-1-methoxyethane 40V, Negative-QTOF	splash10-0a4l-9000000000-eb3f17f5522cc3228df2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-1-Butoxy-1-methoxyethane 10V, Negative-QTOF	splash10-00dl-9000000000-ffa489751c001efef5ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-1-Butoxy-1-methoxyethane 20V, Negative-QTOF	splash10-052f-9000000000-d27a3cf449d7148aa69b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-1-Butoxy-1-methoxyethane 40V, Negative-QTOF	splash10-0006-9000000000-2f24bd4b95b83def6401	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-1-Butoxy-1-methoxyethane 10V, Positive-QTOF	splash10-0a4i-9000000000-0291dc4644189399b789	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-1-Butoxy-1-methoxyethane 20V, Positive-QTOF	splash10-0a4i-9000000000-23ba70eb35f7e94b7830	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-1-Butoxy-1-methoxyethane 40V, Positive-QTOF	splash10-0a4l-9000000000-3f61d92a90353af101cf	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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+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

FDB016752

KNApSAcK ID

Not Available

Chemspider ID

10411120

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12651581

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 xi-1-Butoxy-1-methoxyethane (HMDB0037636)

MOL for HMDB0037636 (xi-1-Butoxy-1-methoxyethane)

3D MOL for HMDB0037636 (xi-1-Butoxy-1-methoxyethane)

3D SDF for HMDB0037636 (xi-1-Butoxy-1-methoxyethane)

3D-SDF for HMDB0037636 (xi-1-Butoxy-1-methoxyethane)

PDB for HMDB0037636 (xi-1-Butoxy-1-methoxyethane)

3D PDB for HMDB0037636 (xi-1-Butoxy-1-methoxyethane)

SMILES for HMDB0037636 (xi-1-Butoxy-1-methoxyethane)

INCHI for HMDB0037636 (xi-1-Butoxy-1-methoxyethane)

Structure for HMDB0037636 (xi-1-Butoxy-1-methoxyethane)

3D Structure for HMDB0037636 (xi-1-Butoxy-1-methoxyethane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra