Showing metabocard for Ethyl acetate (BMDB0031217)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:41:02 UTC
Update Date2020-06-04 20:19:29 UTC
MCDB ID BMDB0031217
Secondary Accession Numbers
  • BMDB31217
Metabolite Identification
Common NameEthyl acetate
DescriptionEthyl 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
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-AcetoxyethaneChEBI
Acetic acid ethyl esterChEBI
Acetic acid, ethyl esterChEBI
Acetic esterChEBI
AcetoxyethaneChEBI
Acetyl esterChEBI
AcOEtChEBI
CH3-CO-O-CH3ChEBI
EssigesterChEBI
EssigsaeureethylesterChEBI
Ethyl acetic esterChEBI
Ethyl ethanoateChEBI
EthylacetatChEBI
EthylazetatChEBI
EtOAcChEBI
Vinegar naphthaChEBI
Acetate ethyl esterGenerator
Acetate, ethyl esterGenerator
Ethyl ethanoic acidGenerator
Ethyl acetic acidGenerator
Acetic etherHMDB
Acetic-acid-ethylesterHMDB
AcetidinHMDB
DibutylamineHMDB
Ethyl ester OF acetic acidHMDB
Chemical FormulaC4H8O2
Average Molecular Weight88.1051
Monoisotopic Molecular Weight88.0524295
IUPAC Nameethyl acetate
Traditional Nameethyl acetate
CAS Registry Number141-78-6
SMILES
CCOC(C)=O
InChI Identifier
InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
InChI KeyXEKOWRVHYACXOJ-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).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic 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 FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-83.6 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility80 mg/mL at 25 °CNot Available
LogP0.73Not Available
Predicted Properties
PropertyValueSource
logP0.74ALOGPS
logP0.28ChemAxon
logS0.14ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.16 m³·mol⁻¹ChemAxon
Polarizability9.28 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-f48a6e770df57144ce332017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-4fbfd506d2d6d053e57f2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-4950ee9233400dc5bfe62017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-6209b0c76b24691524612017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-f48a6e770df57144ce332018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-4fbfd506d2d6d053e57f2018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-4950ee9233400dc5bfe62018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-6209b0c76b24691524612018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-02a908aacbb859e863a62016-09-22View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-f63aacf19cf8128e45b72015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-2f521fd52e7d4d4ca8922015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0204-9000000000-ac5b9c25d1bbbc164b292015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-0e2695334ff196319a222015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-e76a0fdf754f6a64b87d2015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-3ac243b7106e4fd2963c2015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-d24572f8800bb077f98a2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-87bbaed151efac0845912021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-87bbaed151efac0845912021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-e67f2acdbf749024e9162021-09-22View Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-000dcb6fa74327b50a3b2014-09-20View Spectrum
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Not Available2014-09-20View Spectrum
1D NMR13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental)Not Available2014-09-23View Spectrum
Concentrations
StatusValueReferenceDetails
Detected and Quantified0.01 +/- 0.01 uM details
Detected and Quantified0.02 +/- 0.00514 uM details
Detected and Quantified0.01 +/- 0.01 uM details
Detected and Quantified111 +/- 16 mg/100g dry matter content
  • Brigitta Gaspardo...
 details
Detected and Quantified114 +/- 23 mg/100g dry matter content
  • Brigitta Gaspardo...
 details
HMDB IDHMDB0031217
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003240
KNApSAcK IDC00001308
Chemspider ID8525
KEGG Compound IDC00849
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthyl_acetate
METLIN IDNot Available
PubChem Compound8857
PDB IDEEE
ChEBI ID27750
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. 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 ]
  2. 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 .