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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:12 UTC

Update Date

2023-02-21 17:21:41 UTC

HMDB ID

HMDB0032158

Secondary Accession Numbers

HMDB32158

Metabolite Identification

Common Name

(+/-)-1-Acetoxy-1-ethoxyethane

Description

(+/-)-1-Acetoxy-1-ethoxyethane, also known as 1-ethoxyethyl acetate, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Based on a literature review very few articles have been published on (+/-)-1-Acetoxy-1-ethoxyethane.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Ethoxyethyl acetate	HMDB
1-Ethoxyethyl acetic acid	HMDB

Chemical Formula

C₆H₁₂O₃

Average Molecular Weight

132.1577

Monoisotopic Molecular Weight

132.07864425

IUPAC Name

1-ethoxyethyl acetate

Traditional Name

1-ethoxyethyl acetate

CAS Registry Number

1608-72-6

SMILES

CCOC(C)OC(C)=O

InChI Identifier

InChI=1S/C6H12O3/c1-4-8-6(3)9-5(2)7/h6H,4H2,1-3H3

InChI Key

FAIARWOGQAQTPS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
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

Cellular substructure

Extracellular (HMDB: HMDB0032158)
Cytoplasm (HMDB: HMDB0032158)

Source

Endogenous

Endogenous (HMDB: HMDB0032158)

Exogenous

Food

Food (HMDB: HMDB0032158)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	136.00 to 138.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	32660 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.890 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	41.4 g/L	ALOGPS
logP	1.01	ALOGPS
logP	0.57	ChemAxon
logS	-0.5	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	32.86 m³·mol⁻¹	ChemAxon
Polarizability	14.11 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]+	128.1	31661259
DarkChem	[M-H]-	125.365	31661259
DeepCCS	[M+H]+	134.021	30932474
DeepCCS	[M-H]-	131.465	30932474
DeepCCS	[M-2H]-	167.913	30932474
DeepCCS	[M+Na]+	142.683	30932474
AllCCS	[M+H]+	132.2	32859911
AllCCS	[M+H-H2O]+	128.1	32859911
AllCCS	[M+NH4]+	135.9	32859911
AllCCS	[M+Na]+	137.0	32859911
AllCCS	[M-H]-	130.4	32859911
AllCCS	[M+Na-2H]-	133.4	32859911
AllCCS	[M+HCOO]-	136.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+/-)-1-Acetoxy-1-ethoxyethane	CCOC(C)OC(C)=O	1123.2	Standard polar	33892256
(+/-)-1-Acetoxy-1-ethoxyethane	CCOC(C)OC(C)=O	808.1	Standard non polar	33892256
(+/-)-1-Acetoxy-1-ethoxyethane	CCOC(C)OC(C)=O	840.1	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-Acetoxy-1-ethoxyethane GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ba-9000000000-8ad0fad1eed01edb740d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+/-)-1-Acetoxy-1-ethoxyethane 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-Acetoxy-1-ethoxyethane 10V, Positive-QTOF	splash10-01wf-9200000000-e5dbde423e2df1928971	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-1-Acetoxy-1-ethoxyethane 20V, Positive-QTOF	splash10-03k9-9100000000-246f7e37bc729e541246	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-1-Acetoxy-1-ethoxyethane 40V, Positive-QTOF	splash10-01vp-9000000000-761c51bef3a5fc413e19	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-1-Acetoxy-1-ethoxyethane 10V, Negative-QTOF	splash10-008c-9300000000-63980b99e3ddafab6e7a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-1-Acetoxy-1-ethoxyethane 20V, Negative-QTOF	splash10-0acc-9300000000-fc301a08a30774bdcc8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-1-Acetoxy-1-ethoxyethane 40V, Negative-QTOF	splash10-0006-9000000000-875fc9dd9c19f5d65eac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-1-Acetoxy-1-ethoxyethane 10V, Positive-QTOF	splash10-006w-9000000000-ce5a036d521903a117de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-1-Acetoxy-1-ethoxyethane 20V, Positive-QTOF	splash10-0007-9000000000-e80e64cf28c9fd817979	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-1-Acetoxy-1-ethoxyethane 40V, Positive-QTOF	splash10-0002-9000000000-ef1549e34701e0332509	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-1-Acetoxy-1-ethoxyethane 10V, Negative-QTOF	splash10-0a4l-9000000000-486fb4c29ac6fcaee5fe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-1-Acetoxy-1-ethoxyethane 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-1-Acetoxy-1-ethoxyethane 40V, Negative-QTOF	splash10-0a4i-9000000000-ec3571c239d0c5c37921	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB008889

KNApSAcK ID

Not Available

Chemspider ID

88368

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

97895

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1590271

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for (+/-)-1-Acetoxy-1-ethoxyethane (HMDB0032158)

MOL for HMDB0032158 ((+/-)-1-Acetoxy-1-ethoxyethane)

3D MOL for HMDB0032158 ((+/-)-1-Acetoxy-1-ethoxyethane)

3D SDF for HMDB0032158 ((+/-)-1-Acetoxy-1-ethoxyethane)

3D-SDF for HMDB0032158 ((+/-)-1-Acetoxy-1-ethoxyethane)

PDB for HMDB0032158 ((+/-)-1-Acetoxy-1-ethoxyethane)

3D PDB for HMDB0032158 ((+/-)-1-Acetoxy-1-ethoxyethane)

SMILES for HMDB0032158 ((+/-)-1-Acetoxy-1-ethoxyethane)

INCHI for HMDB0032158 ((+/-)-1-Acetoxy-1-ethoxyethane)

Structure for HMDB0032158 ((+/-)-1-Acetoxy-1-ethoxyethane)

3D Structure for HMDB0032158 ((+/-)-1-Acetoxy-1-ethoxyethane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra