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4-(4,6,8-Trimethyl-3-nonanyl)benzenesulfonic acid

2D structure
Flow Object IDfo-5b718d21d3d5de67
TypeConsensus
prefLabel
Label Language
4-(4,6,8-Trimethyl-3-nonanyl)benzenesulfonic acid en
Alt Labels
Label Language Provenance
4-(1,3,5,7-tetramethyloctyl)benzenesulfonic Acid en
Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs. en
CAS Numbers 68608-88-8
EC Numbers 271-807-5
Changes Applied26

Provenance

Field Value
Resolverhybrid_name_cas_v1
Seed SourceEF 3.1
Seed Flow25630f48-f843-4ce2-ae06-127d97374f92

Properties

Predicate Value
InChIKey IMRAQEPVUVPOHG-UHFFFAOYSA-N, SRIYDGQCJPZPPK-UHFFFAOYSA-N
InChI InChI=1S/C18H30O3S/c1-13(2)10-14(3)11-15(4)12-16(5)17-6-8-18(9-7-17)22(19,20)21/h6-9,13-16H,10-12H2,1-5H3,(H,19,20,21)
IUPAC name 4-(1,3,5,7-tetramethyloctyl)benzenesulfonic Acid
Molecular formula C18H30O3S
Molecular mass 326.502
Monoisotopic mass 326.191566
SMILES CC(C)CC(C)CC(C)CC(C)c1ccc(S(=O)(=O)O)cc1

References

Linked Elementary Flows

UUID Source Unit Context LCIA Factors Consensus Changes
a95506ce… EF 3.1 kg Environmental → Air → Aircraft cruise height 2 2
788bf031… EF 3.1 kg Environmental → Air → Ground level → Rural (<1000 people/square mile) 0 2
afcc6a73… EF 3.1 kg Environmental → Air → Ground level → Urban (>1000 people/square mile) 2 2
c5aa8f36… EF 3.1 kg Environmental → Air → High stack, >150 meters 2 2
25630f48… EF 3.1 kg Environmental → Air → Unknown 2 2
621f8f37… EF 3.1 kg Environmental → Air → Unknown 2 2
d3346a72… EF 3.1 kg Environmental → Ground → Agricultural 2 2
65bd6f1d… EF 3.1 kg Environmental → Ground → Unknown 2 2
5e21a342… EF 3.1 kg Environmental → Water → Ocean 2 2
9f6d291e… EF 3.1 kg Environmental → Water → Surface water 2 2
4052e47d… EF 3.1 kg Environmental → Water → Unknown 2 2

Changes Applied

Elementary Flow Field Old Value New Value Comment
25630f48… altLabel [{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68608-88-8","https://commonchemistry.cas.org/detail?cas_rn=68608-88-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; cas=68608-88-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.; object_uuid=fo-5b718d21d3d5de67
25630f48… cas_match_labels {"68608-88-8":"exactMatch"} group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'68608-88-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5b718d21d3d5de67: {'68608-88-8': 'exactMatch'}
4052e47d… altLabel [{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68608-88-8","https://commonchemistry.cas.org/detail?cas_rn=68608-88-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; cas=68608-88-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.; object_uuid=fo-5b718d21d3d5de67
4052e47d… cas_match_labels {"68608-88-8":"exactMatch"} group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'68608-88-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5b718d21d3d5de67: {'68608-88-8': 'exactMatch'}
5e21a342… altLabel [{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68608-88-8","https://commonchemistry.cas.org/detail?cas_rn=68608-88-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; cas=68608-88-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.; object_uuid=fo-5b718d21d3d5de67
5e21a342… cas_match_labels {"68608-88-8":"exactMatch"} group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'68608-88-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5b718d21d3d5de67: {'68608-88-8': 'exactMatch'}
621f8f37… altLabel [{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68608-88-8","https://commonchemistry.cas.org/detail?cas_rn=68608-88-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; cas=68608-88-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.; object_uuid=fo-5b718d21d3d5de67
621f8f37… cas_match_labels {"68608-88-8":"exactMatch"} group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'68608-88-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5b718d21d3d5de67: {'68608-88-8': 'exactMatch'}
65bd6f1d… altLabel [{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68608-88-8","https://commonchemistry.cas.org/detail?cas_rn=68608-88-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; cas=68608-88-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.; object_uuid=fo-5b718d21d3d5de67
65bd6f1d… cas_match_labels {"68608-88-8":"exactMatch"} group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'68608-88-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5b718d21d3d5de67: {'68608-88-8': 'exactMatch'}
788bf031… altLabel [{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68608-88-8","https://commonchemistry.cas.org/detail?cas_rn=68608-88-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; cas=68608-88-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.; object_uuid=fo-5b718d21d3d5de67
788bf031… cas_match_labels {"68608-88-8":"exactMatch"} group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'68608-88-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5b718d21d3d5de67: {'68608-88-8': 'exactMatch'}
9f6d291e… altLabel [{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68608-88-8","https://commonchemistry.cas.org/detail?cas_rn=68608-88-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; cas=68608-88-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.; object_uuid=fo-5b718d21d3d5de67
9f6d291e… cas_match_labels {"68608-88-8":"exactMatch"} group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'68608-88-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5b718d21d3d5de67: {'68608-88-8': 'exactMatch'}
a95506ce… altLabel [{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68608-88-8","https://commonchemistry.cas.org/detail?cas_rn=68608-88-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; cas=68608-88-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.; object_uuid=fo-5b718d21d3d5de67
a95506ce… cas_match_labels {"68608-88-8":"exactMatch"} group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'68608-88-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5b718d21d3d5de67: {'68608-88-8': 'exactMatch'}
afcc6a73… altLabel [{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68608-88-8","https://commonchemistry.cas.org/detail?cas_rn=68608-88-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; cas=68608-88-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.; object_uuid=fo-5b718d21d3d5de67
afcc6a73… cas_match_labels {"68608-88-8":"exactMatch"} group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'68608-88-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5b718d21d3d5de67: {'68608-88-8': 'exactMatch'}
c5aa8f36… altLabel [{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68608-88-8","https://commonchemistry.cas.org/detail?cas_rn=68608-88-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; cas=68608-88-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.; object_uuid=fo-5b718d21d3d5de67
c5aa8f36… cas_match_labels {"68608-88-8":"exactMatch"} group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'68608-88-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5b718d21d3d5de67: {'68608-88-8': 'exactMatch'}
c750a46b… altLabel [{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68608-88-8","https://commonchemistry.cas.org/detail?cas_rn=68608-88-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; cas=68608-88-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.; object_uuid=fo-5b718d21d3d5de67
c750a46b… cas_match_labels {"68608-88-8":"exactMatch"} group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'68608-88-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5b718d21d3d5de67: {'68608-88-8': 'exactMatch'}
d3346a72… altLabel [{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68608-88-8","https://commonchemistry.cas.org/detail?cas_rn=68608-88-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; cas=68608-88-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.; object_uuid=fo-5b718d21d3d5de67
d3346a72… cas_match_labels {"68608-88-8":"exactMatch"} group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'68608-88-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5b718d21d3d5de67: {'68608-88-8': 'exactMatch'}
d6f34c4e… altLabel [{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68608-88-8","https://commonchemistry.cas.org/detail?cas_rn=68608-88-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; cas=68608-88-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.; object_uuid=fo-5b718d21d3d5de67
d6f34c4e… cas_match_labels {"68608-88-8":"exactMatch"} group_key=4-(1,3,5,7-tetramethyloctyl)benzenesulfonicacid||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory']; cas_sources={'68608-88-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5b718d21d3d5de67: {'68608-88-8': 'exactMatch'}

Flow Object JSON

{
  "flow_object_id": "fo-5b718d21d3d5de67",
  "prefLabel": [
    {
      "@value": "4-(4,6,8-Trimethyl-3-nonanyl)benzenesulfonic acid",
      "@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": "4-(1,3,5,7-tetramethyloctyl)benzenesulfonic Acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "altLabel"
      }
    },
    {
      "@value": "Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs.",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "altLabel"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C18H30O3S"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:24180689"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CC(C)CC(C)CC(C)c1ccc(S(=O)(=O)O)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "IMRAQEPVUVPOHG-UHFFFAOYSA-N",
        "SRIYDGQCJPZPPK-UHFFFAOYSA-N"
      ],
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:24180689"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CC(C)CC(C)CC(C)c1ccc(S(=O)(=O)O)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)CC(C)CC(C)CC(C)c1ccc(S(=O)(=O)O)cc1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "4-(1,3,5,7-tetramethyloctyl)benzenesulfonic Acid"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CC(C)CC(C)CC(C)c1ccc(S(=O)(=O)O)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C18H30O3S/c1-13(2)10-14(3)11-15(4)12-16(5)17-6-8-18(9-7-17)22(19,20)21/h6-9,13-16H,10-12H2,1-5H3,(H,19,20,21)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "4-(1,3,5,7-tetramethyloctyl)benzenesulfonic Acid"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CC(C)CC(C)CC(C)c1ccc(S(=O)(=O)O)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "4-(1,3,5,7-tetramethyloctyl)benzenesulfonic Acid"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "4-(1,3,5,7-tetramethyloctyl)benzenesulfonic Acid"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        "326.502"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(C1=CC=C(C=C1)S(=O)(=O)O)C(C)CC(C)CC(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CC(C)CC(C)CC(C)c1ccc(S(=O)(=O)O)cc1"
          ]
        }
      ],
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        "326.191566"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(C1=CC=C(C=C1)S(=O)(=O)O)C(C)CC(C)CC(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CC(C)CC(C)CC(C)c1ccc(S(=O)(=O)O)cc1"
          ]
        }
      ],
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
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