Butanoic Acid, 3-oxo-, 1,1-dimethylethyl Ester
Everything that changed this flow. Back to the flow
4cd2165d-6c60-48fe-ad84-1304562a40c6
By field
13 fields| Field | Changes | Written by | Latest note |
|---|---|---|---|
| properties | 5 | enrich_references, normalise_property_values, opsin_iupac, rdkit_post_consensus, rdkit_pre_consensus | typed the way the ontology types it |
| altLabel | 2 | consensus_match, strip_catalogue_altlabels | Removed 1 catalogue altLabel value(s): 'NSC 42869' (registry code) |
| prefLabel | 2 | bootstrap_labels, normalize_name_case | Title-cased words without internal capitals (preserved words with uppercase letters beyond the first character) |
| cas_match_labels | 1 | consensus_match | group_key=butanoicacid,3-oxo-,1,1-dimethylethylester||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory', 'pubchem']; cas_sources={'1694-31-1': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-d6fbad27f1bd8104: {'1694-31-1': 'exactMatch'} |
| concept_associations | 1 | carry_associations_onto_flows | associations resolved on the elementary layer |
| context | 1 | default_context_mapping | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to water > Emissions to water, unspecified |
| context_iri | 1 | default_context_mapping | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to water > Emissions to water, unspecified |
| name | 1 | bootstrap_labels | Purged legacy name field to enforce prefLabel usage |
| references | 1 | enrich_references | Added references with provenance; cas_numbers=['1694-31-1']; matched_chebi_ids=[]; candidate_pubchem_cids=[15538]; selected_pubchem_cids=[15538]; formula_similarity_expected=[]; pubchem_selection_rule=curated_cas_then_formula_similarity_then_prefer_chebi_aligned_when_unambiguous_else_keep_all_cas_matches; single_cas_commonchem_link=yes |
| skos_definition | 1 | enrich_references | Merged ChEBI/PubChem definitions into skos:definition |
| synonyms | 1 | bootstrap_labels | Removed legacy synonyms field in favor of structured labels |
| types | 1 | link_flows_to_their_substance | the substance's answer, copied onto its flow |
| unit_iri | 1 | unit_normalization | Unit IRI set from normalization of 'kg' |
Where several steps wrote one field, the last one won — and the log below shows the sequence.
Changes
19| # | Step | Field | From | To | Why |
|---|---|---|---|---|---|
| 716 | bootstrap_labels | prefLabel | — | [{"@value":"butanoic acid, 3-oxo-, 1,1-dimethylethyl ester","@language":"en","source":{"prov:wasGeneratedBy":"bootstrap… | Bootstrapped prefLabel from legacy name field |
| 717 | bootstrap_labels | name | butanoic acid, 3-oxo-, 1,1-dimethylethyl ester | — | Purged legacy name field to enforce prefLabel usage |
| 718 | bootstrap_labels | synonyms | ["organic","3,3-dimethylbutyrylchloride","butanoicacid,3-oxo-,1,1-dimethylethylester","eastmanâ?¢tbaa","tert-butyl3-oxo… | [] | Removed legacy synonyms field in favor of structured labels |
| 86,802 | default_context_mapping | context | — | {"dimension":"Environmental","media":"Water","water_body":"Unknown"} | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to water > Emissions to water, unspecified |
| 86,803 | default_context_mapping | context_iri | — | https://vocab.brightway.one/flow-contexts/envi-wate-unkn | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to water > Emissions to water, unspecified |
| 213,579 | unit_normalization | unit_iri | — | https://vocab.brightway.one/units/unit/KiloGM | Unit IRI set from normalization of 'kg' |
| 221,266 | normalize_name_case | prefLabel | [{"@value":"butanoic acid, 3-oxo-, 1,1-dimethylethyl ester","@language":"en","source":{"prov:wasGeneratedBy":"bootstrap… | [{"@value":"Butanoic Acid, 3-oxo-, 1,1-dimethylethyl Ester","@language":"en","source":{"prov:wasGeneratedBy":"bootstrap… | Title-cased words without internal capitals (preserved words with uppercase letters beyond the first character) |
| 227,859 | enrich_references | properties | {} | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C8H14O3"],… | Added ChEBI/PubChem properties (chebi_ids=0, pubchem_cids=1) |
| 227,860 | enrich_references | skos_definition | — | [] | Merged ChEBI/PubChem definitions into skos:definition |
| 227,861 | enrich_references | references | [] | [{"@id":"http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J100.916H","provenance":{"prov:wasGeneratedBy":"enrich_referen… | Added references with provenance; cas_numbers=['1694-31-1']; matched_chebi_ids=[]; candidate_pubchem_cids=[15538]; selected_pubchem_cids=[15538]; formula_similarity_expected=[]; pubchem_selection_rule=curated_cas_then_formula_similarity_then_prefer_chebi_aligned_when_unambiguous_else_keep_all_cas_matches; single_cas_commonchem_link=yes |
| 248,512 | rdkit_pre_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C8H14O3"],… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C8H14O3"],… | rdkit_pre_consensus from 'CC(=O)CC(=O)OC(C)(C)C'; added: molecular_mass, monoisotopic_mass |
| 264,582 | consensus_match | altLabel | [] | [{"@value":"1,1-Dimethylethyl acetoacetate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wa… | group_key=butanoicacid,3-oxo-,1,1-dimethylethylester||dimension=Environmental > media=Water > water_body=Ocean; cas=1694-31-1; added Common Chemistry CAS names as altLabel: 1,1-Dimethylethyl acetoacetate, 3-Oxobutanoic acid 1,1-dimethylethyl ester, 3-Oxobutyric acid <em>tert</em>-butyl ester, <em>tert</em>-Butyl 3-oxobutanoate, <em>tert</em>-Butyl 3-oxobutyrate, <em>tert</em>-Butyl acetoacetate, <em>tert</em>-Butyl acetylacetate, <em>tert</em>-Butyl acetylacetonate, Acetoacetic acid, <em>tert</em>-butyl ester, Lonza TBAA, NSC 42869; object_uuid=fo-d6fbad27f1bd8104 |
| 264,583 | consensus_match | cas_match_labels | — | {"1694-31-1":"exactMatch"} | group_key=butanoicacid,3-oxo-,1,1-dimethylethylester||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory', 'pubchem']; cas_sources={'1694-31-1': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-d6fbad27f1bd8104: {'1694-31-1': 'exactMatch'} |
| 273,654 | opsin_iupac | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C8H14O3"],… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C8H14O3"],… | opsin_iupac: set authoritative IUPAC name, SMILES, InChI from 'Butanoic Acid, 3-oxo-, 1,1-dimethylethyl Ester' |
| 280,019 | rdkit_post_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C8H14O3"],… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C8H14O3"],… | rdkit_post_consensus from 'CC(=O)CC(=O)OC(C)(C)C'; confirmed: smiles_string, inchi2d_string, inchi2d_key_string, molecular_formula, molecular_mass, monoisotopic_mass |
| 287,415 | strip_catalogue_altlabels | altLabel | [{"@value":"1,1-Dimethylethyl acetoacetate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wa… | [{"@value":"1,1-Dimethylethyl acetoacetate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wa… | Removed 1 catalogue altLabel value(s): 'NSC 42869' (registry code) |
| 324,439 | carry_associations_onto_flows | concept_associations | [] | [{"@type":"xkos:ConceptAssociation","xkos:sourceConcept":{"@id":"https://vocab.brightway.one/ef/3.1/flow/4cd2165d-6c60-… | associations resolved on the elementary layer |
| 387,931 | normalise_property_values | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C8H14O3"],… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C8H14O3"],… | typed the way the ontology types it |
| 394,473 | link_flows_to_their_substance | types | — | ["https://w3id.org/chemrof/NeutralMolecule"] | the substance's answer, copied onto its flow |
PROV-O trail
19 activitiesOne activity per change: which version of the flow it consumed, and which it produced. The values are on the change with the same number — stored once, not twice.
| Activity | Field | Agent | Used | Generated |
|---|---|---|---|---|
| ef:activity/change/20260820T1555490862250000/716 | prefLabel | ef:agent/bootstrap_labels | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v0 | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v1 |
| ef:activity/change/20260820T1555490862250000/717 | name | ef:agent/bootstrap_labels | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v1 | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v2 |
| ef:activity/change/20260820T1555490862250000/718 | synonyms | ef:agent/bootstrap_labels | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v2 | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v3 |
| ef:activity/change/20260820T1555490862250000/86802 | context | ef:agent/default_context_mapping | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v3 | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v4 |
| ef:activity/change/20260820T1555490862250000/86803 | context_iri | ef:agent/default_context_mapping | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v4 | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v5 |
| ef:activity/change/20260820T1555490862250000/213579 | unit_iri | ef:agent/unit_normalization | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v5 | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v6 |
| ef:activity/change/20260820T1555490862250000/221266 | prefLabel | ef:agent/normalize_name_case | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v6 | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v7 |
| ef:activity/change/20260820T1555490862250000/227859 | properties | ef:agent/enrich_references | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v7 | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v8 |
| ef:activity/change/20260820T1555490862250000/227860 | skos_definition | ef:agent/enrich_references | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v8 | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v9 |
| ef:activity/change/20260820T1555490862250000/227861 | references | ef:agent/enrich_references | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v9 | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v10 |
| ef:activity/change/20260820T1555490862250000/248512 | properties | ef:agent/rdkit_pre_consensus | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v10 | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v11 |
| ef:activity/change/20260820T1555490862250000/264582 | altLabel | ef:agent/consensus_match | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v11 | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v12 |
| ef:activity/change/20260820T1555490862250000/264583 | cas_match_labels | ef:agent/consensus_match | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v12 | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v13 |
| ef:activity/change/20260820T1555490862250000/273654 | properties | ef:agent/opsin_iupac | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v13 | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v14 |
| ef:activity/change/20260820T1555490862250000/280019 | properties | ef:agent/rdkit_post_consensus | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v14 | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v15 |
| ef:activity/change/20260820T1555490862250000/287415 | altLabel | ef:agent/strip_catalogue_altlabels | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v15 | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v16 |
| ef:activity/change/20260820T1555490862250000/324439 | concept_associations | ef:agent/carry_associations_onto_flows | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v16 | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v17 |
| ef:activity/change/20260820T1555490862250000/387931 | properties | ef:agent/normalise_property_values | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v17 | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v18 |
| ef:activity/change/20260820T1555490862250000/394473 | types | ef:agent/link_flows_to_their_substance | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v18 | ef:flow/4cd2165d-6c60-48fe-ad84-1304562a40c6/v19 |