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12-oxotridecanoic acid

UUID 46658b11-2e58-45aa-bddb-eeffc945f5d7
Flow Object IDfo-da365e4f1c9bcf90
Source EF 3.1
Context Environmental → Air → Aircraft cruise height
CAS Numbers 2457-01-4
EC Numbers 219-535-8
prefLabel
Language Value Provenance
en 12-oxotridecanoic acid
altLabel
Language Value Provenance
en 2-Ethylhexanoic acid barium salt
en Barium 2-ethylhexanoate
en Barium bis(2-ethylhexanoate)
en Barium di(2-ethylhexanoate)
en Barium diethylhexanoate
en Barium(II) 2-ethylhexanoate
en Hexanoic acid, 2-ethyl-, barium salt
en Hexanoic acid, 2-ethyl-, barium salt (2:1)
en Nikka Octhix Ba 15%T
en Nikka Octhix Barium
References
Shared Properties
Predicate Value
InChIKey GLTFFHPETWPAFE-UHFFFAOYSA-N, NRVDTUOVKXZNCW-UHFFFAOYSA-N, VFBHWJISJZIFCE-UHFFFAOYSA-N, VJFFDDQGMMQGTQ-UHFFFAOYSA-L
InChI InChI=1S/2C8H16O2.Ba/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);, InChI=1S/2C8H16O2.Ba/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2, InChI=1S/C13H24O3/c1-12(14)10-8-6-4-2-3-5-7-9-11-13(15)16/h2-11H2,1H3,(H,15,16), InChI=1S/C8H16O2.Ba/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);
IUPAC name 12-ketotridecanoic acid, 12-oxidanylidenetridecanoic acid, 12-oxotridecanoic acid, barium(2+);bis(2-ethylhexanoate)
Molecular formula C13H24O3, C16H30BaO4, C16H32BaO4, C8H16BaO2
SMILES CC(=O)CCCCCCCCCCC(=O)O, CCCCC(CC)C(=O)O.CCCCC(CC)C(=O)O.[Ba], CCCCC(CC)C(=O)O.[Ba], CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Ba+2]

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 46658b11-2e58-45aa-bddb-eeffc945f5d7 barium bis(2-ethylhexanoate)

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 barium bis(2-ethylhexanoate) Emissions/Emissions to air/Emissions to lower stratosphere and upper troposphere kg exactMatch

Consolidated Field Provenance

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

Field Change Count Latest Time Transformers Latest Comment
altLabel 2 consensus_match group_key=bariumbis(2-ethylhexanoate)||dimension=Environmental > media=Air > indoor=Unknown; cas=2457-01-4; added Common Chemistry CAS names as altLabel: 2-Ethylhexanoic acid barium salt, Barium 2-ethylhexanoate, Barium bis(2-ethylhexanoate), Barium di(2-ethylhexanoate), Barium diethylhexanoate, Barium(II) 2-ethylhexanoate, Hexanoic acid, 2-ethyl-, barium salt, Hexanoic acid, 2-ethyl-, barium salt (2:1), Nikka Octhix Ba 15%T, Nikka Octhix Barium; object_uuid=fo-da365e4f1c9bcf90
cas_match_labels 1 consensus_match group_key=bariumbis(2-ethylhexanoate)||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'2457-01-4': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-da365e4f1c9bcf90: {'2457-01-4': 'exactMatch'}
prefLabel 1 consensus_match group_key=bariumbis(2-ethylhexanoate)||dimension=Environmental > media=Air > indoor=Unknown; cas=2457-01-4; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=3.8554; pubchem_entropy=3.4087; current_score=4.0954; pubchem_score=3.6087; score_improvement=0.4867; threshold=0.400; min_margin=0.400; object_uuid=fo-da365e4f1c9bcf90

Context Attributes

AttributeValue
dimensionEnvironmental
mediaAir
strataAircraft cruise height

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': 'Barium Bis(2-ethylhexanoate)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': '12-oxotridecanoic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2457-01-4', 'name:12-oxotridecanoic acid', 'https://pubchem.ncbi.nlm.nih.gov/compound/75363'], 'prov:wasDerivedFrom': 'pubchem preferred label selection'}}] group_key=bariumbis(2-ethylhexanoate)||dimension=Environmental > media=Air > indoor=Unknown; cas=2457-01-4; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=3.8554; pubchem_entropy=3.4087; current_score=4.0954; pubchem_score=3.6087; score_improvement=0.4867; threshold=0.400; min_margin=0.400; object_uuid=fo-da365e4f1c9bcf90
altLabel None [{'@value': 'Barium Bis(2-ethylhexanoate)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original EF name retained as altLabel'}}] group_key=bariumbis(2-ethylhexanoate)||dimension=Environmental > media=Air > indoor=Unknown; cas=2457-01-4; added current EF name as altLabel when prefLabel differs; object_uuid=fo-da365e4f1c9bcf90
altLabel [{'@value': 'Barium Bis(2-ethylhexanoate)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original EF name retained as altLabel'}}] [{'@value': '2-Ethylhexanoic acid barium salt', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2457-01-4', 'https://commonchemistry.cas.org/detail?cas_rn=2457-01-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Barium 2-ethylhexanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2457-01-4', 'https://commonchemistry.cas.org/detail?cas_rn=2457-01-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Barium bis(2-ethylhexanoate)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2457-01-4', 'https://commonchemistry.cas.org/detail?cas_rn=2457-01-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Barium di(2-ethylhexanoate)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2457-01-4', 'https://commonchemistry.cas.org/detail?cas_rn=2457-01-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Barium diethylhexanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2457-01-4', 'https://commonchemistry.cas.org/detail?cas_rn=2457-01-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Barium(II) 2-ethylhexanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2457-01-4', 'https://commonchemistry.cas.org/detail?cas_rn=2457-01-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Hexanoic acid, 2-ethyl-, barium salt', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2457-01-4', 'https://commonchemistry.cas.org/detail?cas_rn=2457-01-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Hexanoic acid, 2-ethyl-, barium salt (2:1)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2457-01-4', 'https://commonchemistry.cas.org/detail?cas_rn=2457-01-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Nikka Octhix Ba 15%T', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2457-01-4', 'https://commonchemistry.cas.org/detail?cas_rn=2457-01-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Nikka Octhix Barium', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2457-01-4', 'https://commonchemistry.cas.org/detail?cas_rn=2457-01-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=bariumbis(2-ethylhexanoate)||dimension=Environmental > media=Air > indoor=Unknown; cas=2457-01-4; added Common Chemistry CAS names as altLabel: 2-Ethylhexanoic acid barium salt, Barium 2-ethylhexanoate, Barium bis(2-ethylhexanoate), Barium di(2-ethylhexanoate), Barium diethylhexanoate, Barium(II) 2-ethylhexanoate, Hexanoic acid, 2-ethyl-, barium salt, Hexanoic acid, 2-ethyl-, barium salt (2:1), Nikka Octhix Ba 15%T, Nikka Octhix Barium; object_uuid=fo-da365e4f1c9bcf90
cas_match_labels None {'2457-01-4': 'exactMatch'} group_key=bariumbis(2-ethylhexanoate)||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'2457-01-4': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-da365e4f1c9bcf90: {'2457-01-4': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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  "name": null,
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  "ec_numbers": [
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    "media": "Air",
    "strata": "Aircraft cruise height"
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  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
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      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 0.22762
    },
    {
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      "name": "Ecotoxicity, freshwater_inorganics",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 0.22762
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  "source": "EF 3.1",
  "identifier": "46658b11-2e58-45aa-bddb-eeffc945f5d7",
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      "source_metadata": {
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        "input_dataset": "EF 3.1",
        "original_context": [
          "Emissions",
          "Emissions to air",
          "Emissions to lower stratosphere and upper troposphere"
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        "VJFFDDQGMMQGTQ-UHFFFAOYSA-L"
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