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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-20 21:10:08 UTC

Update Date

2021-09-14 15:45:25 UTC

HMDB ID

HMDB0059918

Secondary Accession Numbers

HMDB59918

Metabolite Identification

Common Name

2-(1-Ethoxyethoxy)propanoic acid

Description

2-(1-Ethoxyethoxy)propanoic acid belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. 2-(1-Ethoxyethoxy)propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(1-Ethoxyethoxy)propanoate	Generator

Chemical Formula

C₇H₁₄O₄

Average Molecular Weight

162.1837

Monoisotopic Molecular Weight

162.089208936

IUPAC Name

2-(1-ethoxyethoxy)propanoic acid

Traditional Name

2-(1-ethoxyethoxy)propanoic acid

CAS Registry Number

Not Available

SMILES

CCOC(C)OC(C)C(O)=O

InChI Identifier

InChI=1S/C7H14O4/c1-4-10-6(3)11-5(2)7(8)9/h5-6H,4H2,1-3H3,(H,8,9)

InChI Key

FRGRNGNKLISCCU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acids

Direct Parent

Carboxylic acids

Alternative Parents

Substituents

Monocarboxylic acid or derivatives
Carboxylic acid
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

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	106 g/L	ALOGPS
logP	0.78	ALOGPS
logP	0.82	ChemAxon
logS	-0.18	ALOGPS
pKa (Strongest Acidic)	4.08	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	39.03 m³·mol⁻¹	ChemAxon
Polarizability	16.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	137.103	31661259
DarkChem	[M-H]-	132.424	31661259
DeepCCS	[M+H]+	135.496	30932474
DeepCCS	[M-H]-	131.976	30932474
DeepCCS	[M-2H]-	169.174	30932474
DeepCCS	[M+Na]+	144.36	30932474
AllCCS	[M+H]+	139.1	32859911
AllCCS	[M+H-H2O]+	135.3	32859911
AllCCS	[M+NH4]+	142.7	32859911
AllCCS	[M+Na]+	143.7	32859911
AllCCS	[M-H]-	136.5	32859911
AllCCS	[M+Na-2H]-	138.7	32859911
AllCCS	[M+HCOO]-	141.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(1-Ethoxyethoxy)propanoic acid	CCOC(C)OC(C)C(O)=O	2052.9	Standard polar	33892256
2-(1-Ethoxyethoxy)propanoic acid	CCOC(C)OC(C)C(O)=O	1095.2	Standard non polar	33892256
2-(1-Ethoxyethoxy)propanoic acid	CCOC(C)OC(C)C(O)=O	1124.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(1-Ethoxyethoxy)propanoic acid,1TMS,isomer #1	CCOC(C)OC(C)C(=O)O[Si](C)(C)C	1180.6	Semi standard non polar	33892256
2-(1-Ethoxyethoxy)propanoic acid,1TBDMS,isomer #1	CCOC(C)OC(C)C(=O)O[Si](C)(C)C(C)(C)C	1395.6	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 - 2-(1-Ethoxyethoxy)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9100000000-947da386037cffb45166	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1-Ethoxyethoxy)propanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00xr-9510000000-0a11bc60463a8b6cb7e9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1-Ethoxyethoxy)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(1-Ethoxyethoxy)propanoic acid 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 - 2-(1-Ethoxyethoxy)propanoic acid 10V, Negative-QTOF	splash10-03ki-9800000000-aa1be9939fa8a0b15612	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1-Ethoxyethoxy)propanoic acid 20V, Negative-QTOF	splash10-0079-9400000000-d8e3fc61a8ffc35ea57f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1-Ethoxyethoxy)propanoic acid 40V, Negative-QTOF	splash10-00du-9000000000-0f937d34fc6b094eb59d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1-Ethoxyethoxy)propanoic acid 10V, Negative-QTOF	splash10-000i-9000000000-6c6131fb979ac877a14b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1-Ethoxyethoxy)propanoic acid 20V, Negative-QTOF	splash10-0076-9000000000-ab4178fa1809544394fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1-Ethoxyethoxy)propanoic acid 40V, Negative-QTOF	splash10-0006-9000000000-9ebcfcd70ba010fc7444	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1-Ethoxyethoxy)propanoic acid 10V, Positive-QTOF	splash10-022d-9600000000-6810fe1bb99dcdd1209f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1-Ethoxyethoxy)propanoic acid 20V, Positive-QTOF	splash10-00dm-9200000000-ed7c48ba63dafde4b095	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1-Ethoxyethoxy)propanoic acid 40V, Positive-QTOF	splash10-00fs-9000000000-6459425fd94cfcd11c8e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1-Ethoxyethoxy)propanoic acid 10V, Positive-QTOF	splash10-00dj-9000000000-0913dda945757d577707	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1-Ethoxyethoxy)propanoic acid 20V, Positive-QTOF	splash10-00dj-9000000000-8240d9f615c673ea6e67	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(1-Ethoxyethoxy)propanoic acid 40V, Positive-QTOF	splash10-0002-9000000000-d1ba27b2b50d5edf1c9e	2021-10-12	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

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21286131

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

Not Available

Showing metabocard for 2-(1-Ethoxyethoxy)propanoic acid (HMDB0059918)

MOL for HMDB0059918 (2-(1-Ethoxyethoxy)propanoic acid)

3D MOL for HMDB0059918 (2-(1-Ethoxyethoxy)propanoic acid)

3D SDF for HMDB0059918 (2-(1-Ethoxyethoxy)propanoic acid)

3D-SDF for HMDB0059918 (2-(1-Ethoxyethoxy)propanoic acid)

PDB for HMDB0059918 (2-(1-Ethoxyethoxy)propanoic acid)

3D PDB for HMDB0059918 (2-(1-Ethoxyethoxy)propanoic acid)

SMILES for HMDB0059918 (2-(1-Ethoxyethoxy)propanoic acid)

INCHI for HMDB0059918 (2-(1-Ethoxyethoxy)propanoic acid)

Structure for HMDB0059918 (2-(1-Ethoxyethoxy)propanoic acid)

3D Structure for HMDB0059918 (2-(1-Ethoxyethoxy)propanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra