Diethyl 2-(2-oxopropyl)butanedioate

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Diethyl 2-(2-oxopropyl)butanedioate

UUID f1c03677-7818-4826-a2e1-f7e25e275360

Flow Object ID fo-fd8f514b9e553da7

Source EF 3.1

Context Environmental → Water → Surface water

CAS Numbers 1187-74-2

EC Numbers 413-860-0

prefLabel

Language	Value	Provenance
`en`	`Diethyl 2-(2-oxopropyl)butanedioate`

altLabel ⓘ

Language	Value	Provenance
`en`	`(2-Oxopropyl)butanedioic acid diethyl ester`
`en`	`1,4-Diethyl 2-(2-oxopropyl)butanedioate`
`en`	`Butanedioic acid, (2-oxopropyl)-, diethyl ester`
`en`	`Butanedioic acid, 2-(2-oxopropyl)-, 1,4-diethyl ester`
`en`	`Diethyl acetonylsuccinate`
`en`	`Succinic acid, acetonyl-, diethyl ester`

References

Shared Properties

Predicate	Value
InChIKey	`AAPVOVKOHNCXJA-UHFFFAOYSA-N, GELDODMEEMXBIV-UHFFFAOYSA-M, GUBGBMOAVPWNFZ-UHFFFAOYSA-N, VVZNQDBCGKNGSO-UHFFFAOYSA-N`
InChI	`InChI=1S/C11H18O5/c1-4-15-10(13)7-9(6-8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3, InChI=1S/C11H18O5/c1-4-9(6-10(13)15-5-2)11(14)16-7-8(3)12/h9H,4-7H2,1-3H3, InChI=1S/C14H32N.C2H6O4S/c1-5-9-12-15(8-4,13-10-6-2)14-11-7-3;1-2-6-7(3,4)5/h5-14H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1, InChI=1S/C9H14O5/c1-3-14-9(13)7(4-6(2)10)5-8(11)12/h7H,3-5H2,1-2H3,(H,11,12)`
IUPAC name	2-(2-oxopropyl)butanedioic acid diethyl ester, 2-acetonylsuccinic acid diethyl ester, 2-ethylbutanedioic acid O4-ethyl ester O1-(2-oxopropyl) ester, 2-ethylsuccinic acid O1-acetonyl ester O4-ethyl ester, 3-carbethoxy-5-keto-hexanoic acid, 3-ethoxycarbonyl-5-oxidanylidene-hexanoic acid, 3-ethoxycarbonyl-5-oxo-hexanoic acid, 3-ethoxycarbonyl-5-oxohexanoic acid, 4-O-ethyl 1-O-(2-oxopropyl) 2-ethylbutanedioate, O1-acetonyl O4-ethyl 2-ethylbutanedioate, O4-ethyl O1-(2-oxidanylidenepropyl) 2-ethylbutanedioate, diethyl 2-(2-oxidanylidenepropyl)butanedioate, diethyl 2-(2-oxopropyl)butanedioate, diethyl 2-acetonylbutanedioate, ethyl sulfate;tributyl(ethyl)ammonium, ethyl sulfate;tributyl(ethyl)azanium
Molecular formula	`C11H18O5, C16H37NO4S, C9H14O5`
SMILES	`CCC(CC(=O)OCC)C(=O)OCC(=O)C, CCCC[N+](CC)(CCCC)CCCC.CCOS(=O)(=O)[O-], CCOC(=O)C(CC(=O)C)CC(=O)O, CCOC(=O)CC(CC(=O)C)C(=O)OCC`

Source List References

List	Version	Source Flow UUID	Source Flow Name
EF	3.1	`f1c03677-7818-4826-a2e1-f7e25e275360`	diethyl 2-(2-oxopropyl)butanedioate

Concept Associations

Source List	Source Flow	Source Context	Unit	Match Type	Conversion	Provenance
EF 3.1	diethyl 2-(2-oxopropyl)butanedioate	Emissions/Emissions to water/Emissions to fresh water	kg	`exactMatch`	—

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=diethyl2-(2-oxopropyl)butanedioate\|\|dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=1187-74-2; added Common Chemistry CAS names as altLabel: (2-Oxopropyl)butanedioic acid diethyl ester, 1,4-Diethyl 2-(2-oxopropyl)butanedioate, Butanedioic acid, (2-oxopropyl)-, diethyl ester, Butanedioic acid, 2-(2-oxopropyl)-, 1,4-diethyl ester, Diethyl acetonylsuccinate, Succinic acid, acetonyl-, diethyl ester; object_uuid=fo-fd8f514b9e553da7
`cas_match_labels`	1	`—`	consensus_match	group_key=diethyl2-(2-oxopropyl)butanedioate\|\|dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=['pubchem']; cas_sources={'1187-74-2': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-fd8f514b9e553da7: {'1187-74-2': 'exactMatch'}

Context Attributes

Attribute	Value
dimension	Environmental
media	Water
water_body	Surface water

Consensus Changes

Field	Old Value	New Value	Comment
`altLabel`	`None`	[{'@value': '(2-Oxopropyl)butanedioic acid diethyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:1187-74-2', 'https://commonchemistry.cas.org/detail?cas_rn=1187-74-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '1,4-Diethyl 2-(2-oxopropyl)butanedioate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:1187-74-2', 'https://commonchemistry.cas.org/detail?cas_rn=1187-74-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Butanedioic acid, (2-oxopropyl)-, diethyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:1187-74-2', 'https://commonchemistry.cas.org/detail?cas_rn=1187-74-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Butanedioic acid, 2-(2-oxopropyl)-, 1,4-diethyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:1187-74-2', 'https://commonchemistry.cas.org/detail?cas_rn=1187-74-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Diethyl acetonylsuccinate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:1187-74-2', 'https://commonchemistry.cas.org/detail?cas_rn=1187-74-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Succinic acid, acetonyl-, diethyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:1187-74-2', 'https://commonchemistry.cas.org/detail?cas_rn=1187-74-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}]	group_key=diethyl2-(2-oxopropyl)butanedioate\|\|dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=1187-74-2; added Common Chemistry CAS names as altLabel: (2-Oxopropyl)butanedioic acid diethyl ester, 1,4-Diethyl 2-(2-oxopropyl)butanedioate, Butanedioic acid, (2-oxopropyl)-, diethyl ester, Butanedioic acid, 2-(2-oxopropyl)-, 1,4-diethyl ester, Diethyl acetonylsuccinate, Succinic acid, acetonyl-, diethyl ester; object_uuid=fo-fd8f514b9e553da7
`cas_match_labels`	`None`	`{'1187-74-2': 'exactMatch'}`	group_key=diethyl2-(2-oxopropyl)butanedioate\|\|dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=['pubchem']; cas_sources={'1187-74-2': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-fd8f514b9e553da7: {'1187-74-2': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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