ContaminantDB: ETHYL ACETOACETATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:03:34 UTC

Update Date

2016-11-09 01:09:33 UTC

Accession Number

CHEM005548

Identification

Common Name

ETHYL ACETOACETATE

Class

Small Molecule

Description

An ethyl ester resulting from the formal condensation of the carboxy group of acetoacetic acid with ethanol.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Ethoxybutane-1,3-dione	ChEBI
3-Ketobutyric acid ethyl ester	ChEBI
3-Oxobutanoic acid ethyl ester	ChEBI
3-Oxobutyric acid ethyl ester	ChEBI
Acetoacetic acid ethyl ester	ChEBI
Active acetyl acetate	ChEBI
Diacetic ether	ChEBI
Ethyl 3-oxidanylidenebutanoate	ChEBI
Ethyl 3-oxobutanoate	ChEBI
Ethyl 3-oxobutyrate	ChEBI
Ethyl acetyl acetate	ChEBI
Ethyl acetylacetate	ChEBI
Ethyl acetylacetonate	ChEBI
Ethyl beta-ketobutyrate	ChEBI
3-Ketobutyrate ethyl ester	Generator
3-Oxobutanoate ethyl ester	Generator
3-Oxobutyrate ethyl ester	Generator
Acetoacetate ethyl ester	Generator
Active acetyl acetic acid	Generator
Ethyl 3-oxidanylidenebutanoic acid	Generator
Ethyl 3-oxobutanoic acid	Generator
Ethyl 3-oxobutyric acid	Generator
Ethyl acetyl acetic acid	Generator
Ethyl acetylacetic acid	Generator
Ethyl acetylacetonic acid	Generator
Ethyl b-ketobutyrate	Generator
Ethyl b-ketobutyric acid	Generator
Ethyl beta-ketobutyric acid	Generator
Ethyl β-ketobutyrate	Generator
Ethyl β-ketobutyric acid	Generator
Ethyl acetoacetic acid	Generator
EAA	HMDB
Ethyl 3-hydroxy-2-butenoate	HMDB
FEMA 2415	HMDB
Ethyl acetoacetate, 1,3-(14)C-labeled	MeSH, HMDB
Ethyl acetoacetate, 2,4-(14)C-labeled	MeSH, HMDB
Ethyl acetoacetate, 2-(14)C-labeled	MeSH, HMDB
Ethyl acetoacetate, 1,2-(14)C-labeled	MeSH, HMDB
Ethyl acetoacetate, 3-(14)C-labeled	MeSH, HMDB
Ethyl acetoacetate, 14c4-labeled	MeSH, HMDB
Ethyl acetoacetate	KEGG

Chemical Formula

C₆H₁₀O₃

Average Molecular Mass

130.142 g/mol

Monoisotopic Mass

130.063 g/mol

CAS Registry Number

141-97-9

IUPAC Name

ethyl 3-oxobutanoate

Traditional Name

ethyl acetoacetate

SMILES

CCOC(=O)CC(C)=O

InChI Identifier

InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3

InChI Key

XYIBRDXRRQCHLP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Beta-keto acids and derivatives

Direct Parent

Beta-keto acids and derivatives

Alternative Parents

Substituents

Fatty acid ester
Beta-keto acid
Fatty acyl
1,3-dicarbonyl compound
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

oxo carboxylic acid (CHEBI:4893 )
a small molecule (ETHYL-ACETOACETATE )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	58.6 g/L	ALOGPS
logP	0.19	ALOGPS
logP	0.5	ChemAxon
logS	-0.35	ALOGPS
pKa (Strongest Acidic)	9.93	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	32.06 m³·mol⁻¹	ChemAxon
Polarizability	13.2 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-c1d7540b51e68aae277f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-f40d68840be65d2cc6bd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000f-9000000000-aad3ec5cf145a6891816	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-000i-9200000000-d0f54fdbaded925d3619	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-4a1188d69a9a3efd5ef8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-c1d7540b51e68aae277f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-f40d68840be65d2cc6bd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000f-9000000000-aad3ec5cf145a6891816	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-000i-9200000000-d0f54fdbaded925d3619	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-4a1188d69a9a3efd5ef8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-c1d7540b51e68aae277f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-f40d68840be65d2cc6bd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000f-9000000000-aad3ec5cf145a6891816	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-000i-9200000000-d0f54fdbaded925d3619	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-4a1188d69a9a3efd5ef8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-c1d7540b51e68aae277f	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-f40d68840be65d2cc6bd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000f-9000000000-aad3ec5cf145a6891816	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-000i-9200000000-d0f54fdbaded925d3619	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-4a1188d69a9a3efd5ef8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004r-9100000000-39e60e7c126db56d47de	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-4900000000-29f09f28b24891a22618	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-029i-9300000000-af778dca9727536ec993	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9000000000-3918640dd15245bebce9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-9800000000-0a07fb5054503628c784	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0569-9100000000-c332a02de02bb728d9db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-9000000000-3e3615c76305bc07ac7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000f-9100000000-a875fcd5d0d364ce51f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-4344d7a5332bce981fb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-7e90a42673f1ccc12684	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9200000000-e413c1504f20f3f3a9eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-9100000000-444b1da62777f402c237	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-78efa999cb1cca26f4ca	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum