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Heptanoic Acid, Ester With 2,2-dimethyl-1,3-propanediol

Flow Object IDfo-12f7faa94458a409
TypeConsensus
prefLabel
Label Language
Heptanoic Acid, Ester With 2,2-dimethyl-1,3-propanediol en
Alt Labels
Label Language Provenance
Truprotect Sun en
CAS Numbers68855-18-5
EC Numbers272-469-1
Changes Applied26

Properties

Predicate Value
InChIKey NRTKYSGFUISGRQ-UHFFFAOYSA-N, OPTYCEAUVSDMAT-UHFFFAOYSA-N, SKSQMTDHWXDWFS-UHFFFAOYSA-N, VRYUGRNJSPQWJC-UHFFFAOYSA-N
InChI InChI=1S/C12H24O3/c1-4-5-6-7-8-11(14)15-10-12(2,3)9-13/h13H,4-10H2,1-3H3, InChI=1S/C19H14N2O2/c1-22-17-8-4-7-15(12-17)18-20-21-19(23-18)16-10-9-13-5-2-3-6-14(13)11-16/h2-12H,1H3, InChI=1S/C19H36O4/c1-5-7-9-11-13-17(20)22-15-19(3,4)16-23-18(21)14-12-10-8-6-2/h5-16H2,1-4H3, InChI=1S/C7H14O2.C5H12O2/c1-2-3-4-5-6-7(8)9;1-5(2,3-6)4-7/h2-6H2,1H3,(H,8,9);6-7H,3-4H2,1-2H3
IUPAC name (2,2-dimethyl-3-oxidanyl-propyl) heptanoate, (3-heptanoyloxy-2,2-dimethyl-propyl) heptanoate, (3-heptanoyloxy-2,2-dimethylpropyl) heptanoate, (3-hydroxy-2,2-dimethyl-propyl) heptanoate, (3-hydroxy-2,2-dimethylpropyl) heptanoate, 2,2-dimethylpropane-1,3-diol;enanthic acid, 2,2-dimethylpropane-1,3-diol;heptanoic acid, 2-(3-methoxyphenyl)-5-(2-naphthalenyl)-1,3,4-oxadiazole, 2-(3-methoxyphenyl)-5-(2-naphthyl)-1,3,4-oxadiazole, 2-(3-methoxyphenyl)-5-naphthalen-2-yl-1,3,4-oxadiazole, enanthic acid (3-enanthyloxy-2,2-dimethyl-propyl) ester, enanthic acid (3-hydroxy-2,2-dimethyl-propyl) ester, heptanoic acid (3-hydroxy-2,2-dimethylpropyl) ester, heptanoic acid [2,2-dimethyl-3-(1-oxoheptoxy)propyl] ester
Molecular formula C12H24O3, C12H26O4, C19H14N2O2, C19H36O4
SMILES CCCCCCC(=O)O.CC(C)(CO)CO, CCCCCCC(=O)OCC(C)(C)CO, CCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCC, COC1=CC=CC(=C1)C2=NN=C(O2)C3=CC4=CC=CC=C4C=C3

References

Linked Elementary Flows

UUID Source Unit Context LCIA Factors Consensus Changes
b080246e… EF 3.1 kg Environmental → Air → Aircraft cruise height 4 2
1e470330… EF 3.1 kg Environmental → Air → Ground level → Rural (<1000 people/square mile) 0 2
81fcfa8b… EF 3.1 kg Environmental → Air → Ground level → Urban (>1000 people/square mile) 4 2
44bf4f29… EF 3.1 kg Environmental → Air → High stack, >150 meters 4 2
bd16f542… EF 3.1 kg Environmental → Air → Unknown 4 2
f42715f3… EF 3.1 kg Environmental → Air → Unknown 4 2
1c43a1df… EF 3.1 kg Environmental → Ground → Agricultural 4 2
5ee7ffdf… EF 3.1 kg Environmental → Ground → Unknown 4 2
2232b6d3… EF 3.1 kg Environmental → Water → Ocean 4 2
23f1523f… EF 3.1 kg Environmental → Water → Surface water 4 2
42ca8924… EF 3.1 kg Environmental → Water → Unknown 4 2

Changes Applied

Elementary Flow Field Old Value New Value Comment
1c43a1df… altLabel [{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409
1c43a1df… cas_match_labels {"68855-18-5":"exactMatch"} group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'}
1e470330… altLabel [{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409
1e470330… cas_match_labels {"68855-18-5":"exactMatch"} group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'}
2232b6d3… altLabel [{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409
2232b6d3… cas_match_labels {"68855-18-5":"exactMatch"} group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'}
23f1523f… altLabel [{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409
23f1523f… cas_match_labels {"68855-18-5":"exactMatch"} group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'}
42ca8924… altLabel [{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409
42ca8924… cas_match_labels {"68855-18-5":"exactMatch"} group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'}
44bf4f29… altLabel [{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409
44bf4f29… cas_match_labels {"68855-18-5":"exactMatch"} group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'}
5ee7ffdf… altLabel [{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409
5ee7ffdf… cas_match_labels {"68855-18-5":"exactMatch"} group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'}
81fcfa8b… altLabel [{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409
81fcfa8b… cas_match_labels {"68855-18-5":"exactMatch"} group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'}
b080246e… altLabel [{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409
b080246e… cas_match_labels {"68855-18-5":"exactMatch"} group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'}
bd16f542… altLabel [{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409
bd16f542… cas_match_labels {"68855-18-5":"exactMatch"} group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'}
d2a6a36c… altLabel [{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409
d2a6a36c… cas_match_labels {"68855-18-5":"exactMatch"} group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'}
f42715f3… altLabel [{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409
f42715f3… cas_match_labels {"68855-18-5":"exactMatch"} group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'}
f4d2c948… altLabel [{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409
f4d2c948… cas_match_labels {"68855-18-5":"exactMatch"} group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'}

Flow Object JSON

{
  "flow_object_id": "fo-12f7faa94458a409",
  "prefLabel": [
    {
      "@value": "Heptanoic Acid, Ester With 2,2-dimethyl-1,3-propanediol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "prefLabel"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Truprotect Sun",
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "altLabel"
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  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C12H24O3",
        "C12H26O4",
        "C19H14N2O2",
        "C19H36O4"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": {
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "NRTKYSGFUISGRQ-UHFFFAOYSA-N",
        "OPTYCEAUVSDMAT-UHFFFAOYSA-N",
        "SKSQMTDHWXDWFS-UHFFFAOYSA-N",
        "VRYUGRNJSPQWJC-UHFFFAOYSA-N"
      ],
      "rdfs:label": "InChIKey",
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        "prov:wasDerivedFrom": "pubchem.props.InChIKey"
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    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CCCCCCC(=O)O.CC(C)(CO)CO",
        "CCCCCCC(=O)OCC(C)(C)CO",
        "CCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCC",
        "COC1=CC=CC(=C1)C2=NN=C(O2)C3=CC4=CC=CC=C4C=C3"
      ],
      "rdfs:label": "SMILES",
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    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C12H24O3/c1-4-5-6-7-8-11(14)15-10-12(2,3)9-13/h13H,4-10H2,1-3H3",
        "InChI=1S/C19H14N2O2/c1-22-17-8-4-7-15(12-17)18-20-21-19(23-18)16-10-9-13-5-2-3-6-14(13)11-16/h2-12H,1H3",
        "InChI=1S/C19H36O4/c1-5-7-9-11-13-17(20)22-15-19(3,4)16-23-18(21)14-12-10-8-6-2/h5-16H2,1-4H3",
        "InChI=1S/C7H14O2.C5H12O2/c1-2-3-4-5-6-7(8)9;1-5(2,3-6)4-7/h2-6H2,1H3,(H,8,9);6-7H,3-4H2,1-2H3"
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      "rdfs:label": "InChI",
      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.props.InChI"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "(2,2-dimethyl-3-oxidanyl-propyl) heptanoate",
        "(3-heptanoyloxy-2,2-dimethyl-propyl) heptanoate",
        "(3-heptanoyloxy-2,2-dimethylpropyl) heptanoate",
        "(3-hydroxy-2,2-dimethyl-propyl) heptanoate",
        "(3-hydroxy-2,2-dimethylpropyl) heptanoate",
        "2,2-dimethylpropane-1,3-diol;enanthic acid",
        "2,2-dimethylpropane-1,3-diol;heptanoic acid",
        "2-(3-methoxyphenyl)-5-(2-naphthalenyl)-1,3,4-oxadiazole",
        "2-(3-methoxyphenyl)-5-(2-naphthyl)-1,3,4-oxadiazole",
        "2-(3-methoxyphenyl)-5-naphthalen-2-yl-1,3,4-oxadiazole",
        "enanthic acid (3-enanthyloxy-2,2-dimethyl-propyl) ester",
        "enanthic acid (3-hydroxy-2,2-dimethyl-propyl) ester",
        "heptanoic acid (3-hydroxy-2,2-dimethylpropyl) ester",
        "heptanoic acid [2,2-dimethyl-3-(1-oxoheptoxy)propyl] ester"
      ],
      "rdfs:label": "IUPAC name",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "CID:119728",
          "CID:18348217"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J250.598C",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "pubchem.identifiers[68855-18-5]"
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    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J288.979J",
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