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Methyl acetoacetate

UUID df566bdb-0803-46c6-afe0-6c5ba77f71a7
Deprecated yes
Replaced By 7365bd76-bf37-456e-b82f-9374f905e4b7
Flow Object IDfo-4656d34767df9f9f
Source EF 3.1
Context Environmental → Water → Unknown
CAS Numbers 105-45-3
EC Numbers 203-299-8
prefLabel
Language Value Provenance
en Methyl acetoacetate
altLabel ⓘ
Language Value Provenance
en 3-Oxobutanoic acid methyl ester
en 3-Oxobutyric acid methyl ester
en Acetoacetate methyl ester
en Acetoacetic acid, methyl ester
en Butanoic acid, 3-oxo-, methyl ester
en Methyl 2-acetoacetate
en Methyl 3-oxobutyrate
en Methyl acetylacetate
en Methyl 3-oxobutanoate
References
Shared Properties
Predicate Value
Formal charge 0
InChIKey WRQNANDWMGAFTP-UHFFFAOYSA-N
InChI InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
IUPAC name 3-ketobutyric acid methyl ester, 3-oxobutanoic acid methyl ester, methyl 3-oxidanylidenebutanoate, methyl 3-oxobutanoate
Molecular formula C5H8O3
Molecular mass 116.116
Monoisotopic mass 116.04734
SMILES CC(=O)CC(=O)OC, COC(=O)CC(C)=O

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 df566bdb-0803-46c6-afe0-6c5ba77f71a7 methyl 3-oxobutanoate

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field Change Count Latest Time Transformers Latest Comment
altLabel 1 — consensus_match group_key=methyl3-oxobutanoate||dimension=Environmental > media=Air > strata=Unknown; cas=105-45-3; added Common Chemistry CAS names as altLabel: 3-Oxobutanoic acid methyl ester, 3-Oxobutyric acid methyl ester, Acetoacetate methyl ester, Acetoacetic acid, methyl ester, Butanoic acid, 3-oxo-, methyl ester, Methyl 2-acetoacetate, Methyl 3-oxobutyrate, Methyl acetoacetate, Methyl acetylacetate; object_uuid=fo-4656d34767df9f9f
cas_match_labels 1 — consensus_match group_key=methyl3-oxobutanoate||dimension=Environmental > media=Air > strata=Unknown; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'105-45-3': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-4656d34767df9f9f: {'105-45-3': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodyUnknown

Consensus Changes

Field Old Value New Value Comment
altLabel None [{'@value': '3-Oxobutanoic acid methyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:105-45-3', 'https://commonchemistry.cas.org/detail?cas_rn=105-45-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '3-Oxobutyric acid methyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:105-45-3', 'https://commonchemistry.cas.org/detail?cas_rn=105-45-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Acetoacetate methyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:105-45-3', 'https://commonchemistry.cas.org/detail?cas_rn=105-45-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Acetoacetic acid, methyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:105-45-3', 'https://commonchemistry.cas.org/detail?cas_rn=105-45-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Butanoic acid, 3-oxo-, methyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:105-45-3', 'https://commonchemistry.cas.org/detail?cas_rn=105-45-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Methyl 2-acetoacetate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:105-45-3', 'https://commonchemistry.cas.org/detail?cas_rn=105-45-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Methyl 3-oxobutyrate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:105-45-3', 'https://commonchemistry.cas.org/detail?cas_rn=105-45-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Methyl acetoacetate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:105-45-3', 'https://commonchemistry.cas.org/detail?cas_rn=105-45-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Methyl acetylacetate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:105-45-3', 'https://commonchemistry.cas.org/detail?cas_rn=105-45-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=methyl3-oxobutanoate||dimension=Environmental > media=Air > strata=Unknown; cas=105-45-3; added Common Chemistry CAS names as altLabel: 3-Oxobutanoic acid methyl ester, 3-Oxobutyric acid methyl ester, Acetoacetate methyl ester, Acetoacetic acid, methyl ester, Butanoic acid, 3-oxo-, methyl ester, Methyl 2-acetoacetate, Methyl 3-oxobutyrate, Methyl acetoacetate, Methyl acetylacetate; object_uuid=fo-4656d34767df9f9f
cas_match_labels None {'105-45-3': 'exactMatch'} group_key=methyl3-oxobutanoate||dimension=Environmental > media=Air > strata=Unknown; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'105-45-3': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-4656d34767df9f9f: {'105-45-3': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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