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3-Octanone

UUID 81ed5291-d4a5-44ee-9672-df2545658c01
Flow Object IDfo-5dfd588d986a4c47
Source EF 3.1
Context Environmental → Air → Ground level → Urban (>1000 people/square mile)
CAS Numbers 106-68-3
EC Numbers 203-423-0
prefLabel ⓘ
Language Value Provenance
en 3-Octanone
altLabel ⓘ
Language Value Provenance
en 3-Oxooctane
en Amyl ethyl ketone
en EAK
en Ethyl amyl ketone
en Ethyl n-amyl ketone
en Ethyl n-pentyl ketone
en Ethyl pentyl ketone
en n-Amyl ethyl ketone
en 3-Octanal
en <em>n</em>-Amyl ethyl ketone
en <em>n</em>-Octanone-3
en Ethyl <em>n</em>-amyl ketone
en Ethyl <em>n</em>-pentyl ketone
en NSC 60161
Definitions
Language Value Provenance
en A dialkyl ketone that is octane in which the two methylene protons at position 3 have been replaced by an oxo group.
References
Shared Properties
Predicate Value
Formal charge 0
InChIKey RHLVCLIPMVJYKS-UHFFFAOYSA-N
InChI InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3
IUPAC name 3-octanone, octan-3-one
Molecular formula C8H16O
Molecular mass 128.215
Monoisotopic mass 128.12012
SMILES CCCCCC(=O)CC

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 81ed5291-d4a5-44ee-9672-df2545658c01 octan-3-one

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 octan-3-one Emissions/Emissions to air/Emissions to urban air close to ground 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=octan-3-one||dimension=Environmental > media=Water > water_body=Unknown; cas=106-68-3; added Common Chemistry CAS names as altLabel: 3-Octanal, <em>n</em>-Amyl ethyl ketone, <em>n</em>-Octanone-3, Ethyl <em>n</em>-amyl ketone, Ethyl <em>n</em>-pentyl ketone, NSC 60161; object_uuid=fo-5dfd588d986a4c47
cas_match_labels 1 — consensus_match group_key=octan-3-one||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'106-68-3': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-5dfd588d986a4c47: {'106-68-3': 'exactMatch'}
prefLabel 1 — consensus_match cas=106-68-3; cc_chebi_agreed_name='3-Octanone'; object_uuid=fo-5dfd588d986a4c47

Context Attributes

AttributeValue
dimensionEnvironmental
mediaAir
strataGround level
population_densityUrban (>1000 people/square mile)

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': 'Octan-3-one', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': '3-Octanone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:106-68-3'], 'prov:wasDerivedFrom': 'Common Chemistry / ChEBI primary name agreement'}}] cas=106-68-3; cc_chebi_agreed_name='3-Octanone'; object_uuid=fo-5dfd588d986a4c47
altLabel [{'@value': '3-Oxooctane', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:3-Oxooctane', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Amyl ethyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Amyl ethyl ketone', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'EAK', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:EAK', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Ethyl amyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Ethyl amyl ketone', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Ethyl n-amyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Ethyl n-amyl ketone', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Ethyl n-pentyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Ethyl n-pentyl ketone', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Ethyl pentyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Ethyl pentyl ketone', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'n-Amyl ethyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:n-Amyl ethyl ketone', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}] [{'@value': '3-Oxooctane', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:3-Oxooctane', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Amyl ethyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Amyl ethyl ketone', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'EAK', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:EAK', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Ethyl amyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Ethyl amyl ketone', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Ethyl n-amyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Ethyl n-amyl ketone', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Ethyl n-pentyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Ethyl n-pentyl ketone', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Ethyl pentyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Ethyl pentyl ketone', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'n-Amyl ethyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:n-Amyl ethyl ketone', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Octan-3-one', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original name retained as altLabel'}}] cas=106-68-3; added original name as altLabel after CC/ChEBI rename; object_uuid=fo-5dfd588d986a4c47
altLabel [{'@value': '3-Oxooctane', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:3-Oxooctane', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Amyl ethyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Amyl ethyl ketone', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'EAK', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:EAK', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Ethyl amyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Ethyl amyl ketone', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Ethyl n-amyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Ethyl n-amyl ketone', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Ethyl n-pentyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Ethyl n-pentyl ketone', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Ethyl pentyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Ethyl pentyl ketone', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'n-Amyl ethyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:n-Amyl ethyl ketone', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Octan-3-one', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original name retained as altLabel'}}] [{'@value': '3-Oxooctane', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:3-Oxooctane', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Amyl ethyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Amyl ethyl ketone', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'EAK', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:EAK', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Ethyl amyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Ethyl amyl ketone', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Ethyl n-amyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Ethyl n-amyl ketone', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Ethyl n-pentyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Ethyl n-pentyl ketone', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Ethyl pentyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:Ethyl pentyl ketone', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'n-Amyl ethyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:n-Amyl ethyl ketone', 'http://purl.obolibrary.org/obo/CHEBI_80946', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '3-Octanal', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:106-68-3', 'https://commonchemistry.cas.org/detail?cas_rn=106-68-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '<em>n</em>-Amyl ethyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:106-68-3', 'https://commonchemistry.cas.org/detail?cas_rn=106-68-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '<em>n</em>-Octanone-3', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:106-68-3', 'https://commonchemistry.cas.org/detail?cas_rn=106-68-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Ethyl <em>n</em>-amyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:106-68-3', 'https://commonchemistry.cas.org/detail?cas_rn=106-68-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Ethyl <em>n</em>-pentyl ketone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:106-68-3', 'https://commonchemistry.cas.org/detail?cas_rn=106-68-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'NSC 60161', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:106-68-3', 'https://commonchemistry.cas.org/detail?cas_rn=106-68-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=octan-3-one||dimension=Environmental > media=Water > water_body=Unknown; cas=106-68-3; added Common Chemistry CAS names as altLabel: 3-Octanal, <em>n</em>-Amyl ethyl ketone, <em>n</em>-Octanone-3, Ethyl <em>n</em>-amyl ketone, Ethyl <em>n</em>-pentyl ketone, NSC 60161; object_uuid=fo-5dfd588d986a4c47
cas_match_labels None {'106-68-3': 'exactMatch'} group_key=octan-3-one||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'106-68-3': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-5dfd588d986a4c47: {'106-68-3': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "81ed5291-d4a5-44ee-9672-df2545658c01",
  "name": null,
  "cas_numbers": [
    "106-68-3"
  ],
  "ec_numbers": [
    "203-423-0"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Air",
    "strata": "Ground level",
    "population_density": "Urban (>1000 people/square mile)"
  },
  "general_comment": "Correct mapping CAS and flow to be verified, potentially wrong. Note that the CAS No is the relevant identifier, to which also the ILCD LCIA characterisation factors relate. Reference elementary flow of the International Reference Life Cycle Data System (ILCD).",
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
    {
      "method_uuid": "05316e7a-b254-4bea-9cf0-6bf33eb5c630",
      "name": "Ecotoxicity, freshwater",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 0.40683
    },
    {
      "method_uuid": "fd530f00-9325-424a-92ef-aaac67922fd9",
      "name": "Ecotoxicity, freshwater_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 0.40683
    }
  ],
  "source": "EF 3.1",
  "identifier": "81ed5291-d4a5-44ee-9672-df2545658c01",
  "input_datasets": [
    "EF 3.1"
  ],
  "source_refs": [
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      "list_name": "EF",
      "list_version": "3.1",
      "source_flow_uuid": "81ed5291-d4a5-44ee-9672-df2545658c01",
      "source_flow_name": "octan-3-one",
      "source_metadata": {
        "input_file": "/home/cmutel/.local/share/consensus-flow-list/ef-31-flows.json",
        "input_dataset": "EF 3.1",
        "original_context": [
          "Emissions",
          "Emissions to air",
          "Emissions to urban air close to ground"
        ]
      }
    }
  ],
  "prefLabel": [
    {
      "@value": "3-Octanone",
      "@language": "en",
      "source": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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  "_sources": {
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    "name": "bootstrap_labels",
    "synonyms": "bootstrap_labels",
    "context": "default_context_mapping",
    "context_iri": "default_context_mapping",
    "unit_iri": "unit_normalization",
    "properties": "enrich_references",
    "skos:definition": "enrich_references",
    "references": "enrich_references",
    "altLabel": "consensus_match",
    "cas_match_labels": "consensus_match"
  },
  "context_iri": "https://vocab.brightway.one/flow-contexts/envi-air-grle-ur10pesq",
  "unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
  "properties": {
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      "@value": [
        "C8H16O"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
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    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
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      ],
      "rdfs:label": "SMILES",
      "provenance": [
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3"
      ],
      "rdfs:label": "InChI",
      "provenance": [
        {
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        {
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          "prov:hadPrimarySource": [
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          "prov:wasDerivedFrom": "pubchem.props.InChI"
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "RHLVCLIPMVJYKS-UHFFFAOYSA-N"
      ],
      "rdfs:label": "InChIKey",
      "provenance": [
        {
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        {
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