Isobutyric Acid, Monoester With 2,2,4-trimethylpentane-1,3-diol
Everything that changed this flow. Back to the flow
13cf13cf-e570-41a6-add1-10b8b246e9b9
By field
13 fields| Field | Changes | Written by | Latest note |
|---|---|---|---|
| properties | 5 | enrich_references, opsin_iupac, rdkit_post_consensus, rdkit_pre_consensus, withhold_ambiguous_mass | withhold_ambiguous_mass: removed molecular_mass, monoisotopic_mass; the flow carries 3 candidate structures, so no one mass describes it |
| altLabel | 2 | consensus_match, strip_catalogue_altlabels | Removed 12 catalogue altLabel value(s): 'AD 82' (grade code), 'C 12' (grade code), 'CS 12' (grade code), 'DN 12' (grade code), 'G 12' (grade code), 'J 1902' (grade code), 'LD 506' (grade code), 'NX 795' (grade code), 'RTC 12' (grade code), 'T 112' (grade code), 'T 112 (ester)' (grade code), 'XS 12' (grade 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=isobutyricacid,monoesterwith2,2,4-trimethylpentane-1,3-diol||dimension=Environmental > media=Water > water_body=Long-term; group_sources=['ec_inventory', 'pubchem']; cas_sources={'25265-77-4': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-56c0c46e7659aecb: {'25265-77-4': '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 air > Emissions to air, indoor |
| context_iri | 1 | default_context_mapping | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to air > Emissions to air, indoor |
| name | 1 | bootstrap_labels | Purged legacy name field to enforce prefLabel usage |
| references | 1 | enrich_references | Added references with provenance; cas_numbers=['25265-77-4']; matched_chebi_ids=[]; candidate_pubchem_cids=[6490, 62794, 86755, 45052152]; selected_pubchem_cids=[6490, 62794, 45052152]; 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 |
|---|---|---|---|---|---|
| 11,084 | bootstrap_labels | prefLabel | — | [{"@value":"isobutyric acid, monoester with 2,2,4-trimethylpentane-1,3-diol","@language":"en","source":{"prov:wasGenera… | Bootstrapped prefLabel from legacy name field |
| 11,085 | bootstrap_labels | name | isobutyric acid, monoester with 2,2,4-trimethylpentane-1,3-diol | — | Purged legacy name field to enforce prefLabel usage |
| 14,256 | bootstrap_labels | synonyms | ["isobutyricacid,monoesterwith2,2,4-trimethylpentane-1,3-diol","texanol","propanoic acid, 2-methyl-, monoester with 2,2… | [] | Removed legacy synonyms field in favor of structured labels |
| 49,050 | default_context_mapping | context | — | {"dimension":"Environmental","media":"Air","indoor":"Unknown"} | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to air > Emissions to air, indoor |
| 49,051 | default_context_mapping | context_iri | — | https://vocab.brightway.one/flow-contexts/envi-air-indr-unkn | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to air > Emissions to air, indoor |
| 217,014 | unit_normalization | unit_iri | — | https://vocab.brightway.one/units/unit/KiloGM | Unit IRI set from normalization of 'kg' |
| 223,680 | normalize_name_case | prefLabel | [{"@value":"isobutyric acid, monoester with 2,2,4-trimethylpentane-1,3-diol","@language":"en","source":{"prov:wasGenera… | [{"@value":"Isobutyric Acid, Monoester With 2,2,4-trimethylpentane-1,3-diol","@language":"en","source":{"prov:wasGenera… | Title-cased words without internal capitals (preserved words with uppercase letters beyond the first character) |
| 237,727 | enrich_references | properties | {} | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C12H24O3",… | Added ChEBI/PubChem properties (chebi_ids=0, pubchem_cids=3) |
| 237,728 | enrich_references | skos_definition | — | [] | Merged ChEBI/PubChem definitions into skos:definition |
| 237,729 | enrich_references | references | [] | [{"@id":"http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J36.598J","provenance":{"prov:wasGeneratedBy":"enrich_referenc… | Added references with provenance; cas_numbers=['25265-77-4']; matched_chebi_ids=[]; candidate_pubchem_cids=[6490, 62794, 86755, 45052152]; selected_pubchem_cids=[6490, 62794, 45052152]; 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 |
| 251,346 | rdkit_pre_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C12H24O3",… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C12H24O3",… | rdkit_pre_consensus from 'CC(C)C(C(C)(C)CO)O.CC(C)C(=O)O'; added: molecular_mass, monoisotopic_mass |
| 268,079 | consensus_match | altLabel | [] | [{"@value":"2,2,4-Trimethyl-1,3-pentanediol 2-methylpropanoic acid monoester","@language":"en","source":{"prov:wasGener… | group_key=isobutyricacid,monoesterwith2,2,4-trimethylpentane-1,3-diol||dimension=Environmental > media=Water > water_body=Long-term; cas=25265-77-4; added Common Chemistry CAS names as altLabel: 2,2,4-Trimethyl-1,3-pentanediol 2-methylpropanoic acid monoester, 2,2,4-Trimethyl-1,3-pentanediol mono(2-methylpropanoate), 2,2,4-Trimethyl-1,3-pentanediol monoisobutylate, 2,2,4-Trimethyl-1,3-pentanediol monoisobutyrate, AD 82, Alcohol ester 12, C 12, CS 12, Chissocizer CS 12, DN 12, Ester 12, G 12, GRSHY 1800, Haltanol, Isobutyraldehyde Tishchenko trimer, Isobutyric acid, ester with 2,2,4-trimethyl-1,3-pentanediol, J 1902, LD 506, NX 795, Nexcoat NX 795, Propanoic acid, 2-methyl-, monoester with 2,2,4-trimethyl-1,3-pentanediol, RTC 12, Ruanta C 12, T 112, T 112 (ester), Texanol, Texanol AD 82, Texanol Ester Alcohol, Ucar Filmer IBT, XS 12; object_uuid=fo-56c0c46e7659aecb |
| 268,080 | consensus_match | cas_match_labels | — | {"25265-77-4":"exactMatch"} | group_key=isobutyricacid,monoesterwith2,2,4-trimethylpentane-1,3-diol||dimension=Environmental > media=Water > water_body=Long-term; group_sources=['ec_inventory', 'pubchem']; cas_sources={'25265-77-4': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-56c0c46e7659aecb: {'25265-77-4': 'exactMatch'} |
| 276,527 | opsin_iupac | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C12H24O3",… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C12H24O3",… | opsin_iupac: set authoritative IUPAC name, SMILES, InChI from '2,2,4-Trimethyl-1,3-pentanediol mono(2-methylpropanoate)' |
| 283,141 | rdkit_post_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C12H24O3",… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C12H24O3",… | rdkit_post_consensus from 'CC(C)C(=O)O.CC(C)C(O)C(C)(C)CO'; confirmed: smiles_string, inchi2d_string, inchi2d_key_string, molecular_formula, molecular_mass, monoisotopic_mass |
| 286,948 | withhold_ambiguous_mass | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C12H24O3",… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C12H24O3",… | withhold_ambiguous_mass: removed molecular_mass, monoisotopic_mass; the flow carries 3 candidate structures, so no one mass describes it |
| 289,550 | strip_catalogue_altlabels | altLabel | [{"@value":"2,2,4-Trimethyl-1,3-pentanediol 2-methylpropanoic acid monoester","@language":"en","source":{"prov:wasGener… | [{"@value":"2,2,4-Trimethyl-1,3-pentanediol 2-methylpropanoic acid monoester","@language":"en","source":{"prov:wasGener… | Removed 12 catalogue altLabel value(s): 'AD 82' (grade code), 'C 12' (grade code), 'CS 12' (grade code), 'DN 12' (grade code), 'G 12' (grade code), 'J 1902' (grade code), 'LD 506' (grade code), 'NX 795' (grade code), 'RTC 12' (grade code), 'T 112' (grade code), 'T 112 (ester)' (grade code), 'XS 12' (grade code) |
| 305,552 | carry_associations_onto_flows | concept_associations | [] | [{"@type":"xkos:ConceptAssociation","xkos:sourceConcept":{"@id":"https://vocab.brightway.one/ef/3.1/flow/13cf13cf-e570-… | associations resolved on the elementary layer |
| 398,686 | link_flows_to_their_substance | types | — | ["https://w3id.org/chemrof/MolecularComplex"] | 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/20260822T0600486828500000/11084 | prefLabel | ef:agent/bootstrap_labels | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v0 | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v1 |
| ef:activity/change/20260822T0600486828500000/11085 | name | ef:agent/bootstrap_labels | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v1 | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v2 |
| ef:activity/change/20260822T0600486828500000/14256 | synonyms | ef:agent/bootstrap_labels | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v2 | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v3 |
| ef:activity/change/20260822T0600486828500000/49050 | context | ef:agent/default_context_mapping | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v3 | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v4 |
| ef:activity/change/20260822T0600486828500000/49051 | context_iri | ef:agent/default_context_mapping | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v4 | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v5 |
| ef:activity/change/20260822T0600486828500000/217014 | unit_iri | ef:agent/unit_normalization | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v5 | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v6 |
| ef:activity/change/20260822T0600486828500000/223680 | prefLabel | ef:agent/normalize_name_case | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v6 | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v7 |
| ef:activity/change/20260822T0600486828500000/237727 | properties | ef:agent/enrich_references | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v7 | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v8 |
| ef:activity/change/20260822T0600486828500000/237728 | skos_definition | ef:agent/enrich_references | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v8 | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v9 |
| ef:activity/change/20260822T0600486828500000/237729 | references | ef:agent/enrich_references | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v9 | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v10 |
| ef:activity/change/20260822T0600486828500000/251346 | properties | ef:agent/rdkit_pre_consensus | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v10 | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v11 |
| ef:activity/change/20260822T0600486828500000/268079 | altLabel | ef:agent/consensus_match | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v11 | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v12 |
| ef:activity/change/20260822T0600486828500000/268080 | cas_match_labels | ef:agent/consensus_match | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v12 | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v13 |
| ef:activity/change/20260822T0600486828500000/276527 | properties | ef:agent/opsin_iupac | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v13 | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v14 |
| ef:activity/change/20260822T0600486828500000/283141 | properties | ef:agent/rdkit_post_consensus | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v14 | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v15 |
| ef:activity/change/20260822T0600486828500000/286948 | properties | ef:agent/withhold_ambiguous_mass | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v15 | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v16 |
| ef:activity/change/20260822T0600486828500000/289550 | altLabel | ef:agent/strip_catalogue_altlabels | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v16 | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v17 |
| ef:activity/change/20260822T0600486828500000/305552 | concept_associations | ef:agent/carry_associations_onto_flows | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v17 | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v18 |
| ef:activity/change/20260822T0600486828500000/398686 | types | ef:agent/link_flows_to_their_substance | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v18 | ef:flow/13cf13cf-e570-41a6-add1-10b8b246e9b9/v19 |