Bovine Metabolome Database: Showing metabocard for Ethyl acetate (BMDB0031217)

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Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:41:02 UTC

Update Date

2020-06-04 20:19:29 UTC

BMDB ID

BMDB0031217

Secondary Accession Numbers

BMDB31217

Metabolite Identification

Common Name

Ethyl acetate

Description

Ethyl acetate, also known as 1-acetoxyethane or acetic ester, 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). Ethyl acetate exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. Ethyl acetate exists in all eukaryotes, ranging from yeast to humans. Ethyl acetate is a potentially toxic compound.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Acetoxyethane	ChEBI
Acetic acid ethyl ester	ChEBI
Acetic acid, ethyl ester	ChEBI
Acetic ester	ChEBI
Acetoxyethane	ChEBI
Acetyl ester	ChEBI
AcOEt	ChEBI
CH3-CO-O-CH3	ChEBI
Essigester	ChEBI
Essigsaeureethylester	ChEBI
Ethyl acetic ester	ChEBI
Ethyl ethanoate	ChEBI
Ethylacetat	ChEBI
Ethylazetat	ChEBI
EtOAc	ChEBI
Vinegar naphtha	ChEBI
Acetate ethyl ester	Generator
Acetate, ethyl ester	Generator
Ethyl ethanoic acid	Generator
Ethyl acetic acid	Generator
Acetic ether	HMDB
Acetic-acid-ethylester	HMDB
Acetidin	HMDB
Dibutylamine	HMDB
Ethyl ester OF acetic acid	HMDB

Chemical Formula

C₄H₈O₂

Average Molecular Weight

88.1051

Monoisotopic Molecular Weight

88.0524295

IUPAC Name

ethyl acetate

Traditional Name

ethyl acetate

CAS Registry Number

141-78-6

SMILES

CCOC(C)=O

InChI Identifier

InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3

InChI Key

XEKOWRVHYACXOJ-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
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

acetate ester (CHEBI:27750 )
a small molecule (ETHYLACETATE )

Ontology

Status

Detected and Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cytoplasm

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-83.6 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	80 mg/mL at 25 °C	Not Available
LogP	0.73	Not Available

Predicted Properties

Property	Value	Source
logP	0.74	ALOGPS
logP	0.28	ChemAxon
logS	0.14	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	22.16 m³·mol⁻¹	ChemAxon
Polarizability	9.28 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-f48a6e770df57144ce33	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-4fbfd506d2d6d053e57f	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-4950ee9233400dc5bfe6	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-6209b0c76b2469152461	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-f48a6e770df57144ce33	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-4fbfd506d2d6d053e57f	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-4950ee9233400dc5bfe6	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-6209b0c76b2469152461	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9000000000-02a908aacbb859e863a6	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-f63aacf19cf8128e45b7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9000000000-2f521fd52e7d4d4ca892	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0204-9000000000-ac5b9c25d1bbbc164b29	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-0e2695334ff196319a22	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-e76a0fdf754f6a64b87d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-3ac243b7106e4fd2963c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-d24572f8800bb077f98a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-87bbaed151efac084591	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-87bbaed151efac084591	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-e67f2acdbf749024e916	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-000dcb6fa74327b50a3b	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected and Quantified	111.12 +/- 15.87 mg/100g dry matter content	Not Specified	Not Specified	Normal	Brigitta Gaspardo...	details
Milk	Detected and Quantified	114.33 +/- 23.31 mg/100g dry matter content	Not Specified	Not Specified	Normal	Brigitta Gaspardo...	details
Milk	Detected and Quantified	0.0127 +/- 0.00877 uM	Not Specified	Not Specified	Normal	PMID: 12463694	details
Milk	Detected and Quantified	0.0189 +/- 0.00514 uM	Not Specified	Not Specified	Normal	PMID: 12463694	details
Milk	Detected and Quantified	0.0119 +/- 0.00678 uM	Not Specified	Not Specified	Normal	PMID: 12463694	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0031217

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ethyl_acetate

METLIN ID

Not Available

PubChem Compound

8857

PDB ID

EEE

ChEBI ID

27750

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. [PubMed:12463694 ]
Brigitta Gaspardo, Giuseppe Procida, Saša Volarič, Sandy Sgorlon & Bruno Stefanon (2009). Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009. Italian Journal of Animal Science .

Showing metabocard for Ethyl acetate (BMDB0031217)

Structure for BMDB0031217 (Ethyl acetate)