← Back to consensus flows

Sodium 2-ethylhexanoate

UUID 4d08970c-a425-4248-8959-5ecbc4f2ddd9
Deprecated yes
Replaced By d53bf1a2-79bd-43f1-b9fd-2d6b9292b5cb
Flow Object IDfo-9e5d862789437182
Source EF 3.1
Context Environmental → Water → Unknown
CAS Numbers 19766-89-3
EC Numbers 243-283-8
prefLabel
Language Value Provenance
en Sodium 2-ethylhexanoate
altLabel ⓘ
Language Value Provenance
en 2-Ethylcaproic acid sodium salt
en 2-Ethylhexanoic acid sodium salt
en Hexanoic acid, 2-ethyl-, sodium salt
en Hexanoic acid, 2-ethyl-, sodium salt (1:1)
en Nikka Octhix Na
en Sodium 2-ethylcaproate
References
Shared Properties
Predicate Value
InChIKey JRVKWZTUEHWGRW-UHFFFAOYSA-N, VYPDUQYOLCLEGS-UHFFFAOYSA-M
InChI InChI=1S/C8H16O2.Na/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);, InChI=1S/C8H16O2.Na/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1
IUPAC name sodium 2-ethylhexanoate
Molecular formula C8H15NaO2, C8H16NaO2
Molecular mass 167.204
Monoisotopic mass 167.104799
SMILES CCCCC(CC)C(=O)O.[Na], CCCCC(CC)C(=O)[O-].[Na+]

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 4d08970c-a425-4248-8959-5ecbc4f2ddd9 sodium 2-ethylhexanoate

Consolidated Field Provenance

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

Field Change Count Latest Time Transformers Latest Comment
altLabel 1 — consensus_match group_key=sodium2-ethylhexanoate||dimension=Environmental > media=Air > indoor=Unknown; cas=19766-89-3; added Common Chemistry CAS names as altLabel: 2-Ethylcaproic acid sodium salt, 2-Ethylhexanoic acid sodium salt, Hexanoic acid, 2-ethyl-, sodium salt, Hexanoic acid, 2-ethyl-, sodium salt (1:1), Nikka Octhix Na, Sodium 2-ethylcaproate; object_uuid=fo-9e5d862789437182
cas_match_labels 1 — consensus_match group_key=sodium2-ethylhexanoate||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'19766-89-3': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-9e5d862789437182: {'19766-89-3': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodyUnknown

Consensus Changes

Field Old Value New Value Comment
altLabel None [{'@value': '2-Ethylcaproic acid sodium salt', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:19766-89-3', 'https://commonchemistry.cas.org/detail?cas_rn=19766-89-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '2-Ethylhexanoic acid sodium salt', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:19766-89-3', 'https://commonchemistry.cas.org/detail?cas_rn=19766-89-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Hexanoic acid, 2-ethyl-, sodium salt', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:19766-89-3', 'https://commonchemistry.cas.org/detail?cas_rn=19766-89-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Hexanoic acid, 2-ethyl-, sodium salt (1:1)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:19766-89-3', 'https://commonchemistry.cas.org/detail?cas_rn=19766-89-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Nikka Octhix Na', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:19766-89-3', 'https://commonchemistry.cas.org/detail?cas_rn=19766-89-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Sodium 2-ethylcaproate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:19766-89-3', 'https://commonchemistry.cas.org/detail?cas_rn=19766-89-3'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=sodium2-ethylhexanoate||dimension=Environmental > media=Air > indoor=Unknown; cas=19766-89-3; added Common Chemistry CAS names as altLabel: 2-Ethylcaproic acid sodium salt, 2-Ethylhexanoic acid sodium salt, Hexanoic acid, 2-ethyl-, sodium salt, Hexanoic acid, 2-ethyl-, sodium salt (1:1), Nikka Octhix Na, Sodium 2-ethylcaproate; object_uuid=fo-9e5d862789437182
cas_match_labels None {'19766-89-3': 'exactMatch'} group_key=sodium2-ethylhexanoate||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'19766-89-3': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-9e5d862789437182: {'19766-89-3': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "4d08970c-a425-4248-8959-5ecbc4f2ddd9",
  "name": null,
  "cas_numbers": [
    "19766-89-3"
  ],
  "ec_numbers": [
    "243-283-8"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Water",
    "water_body": "Unknown"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [],
  "source": "EF 3.1",
  "identifier": "4d08970c-a425-4248-8959-5ecbc4f2ddd9",
  "input_datasets": [
    "EF 3.1"
  ],
  "source_refs": [
    {
      "list_name": "EF",
      "list_version": "3.1",
      "source_flow_uuid": "4d08970c-a425-4248-8959-5ecbc4f2ddd9",
      "source_flow_name": "sodium 2-ethylhexanoate",
      "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 water",
          "Emissions to water, unspecified (long-term)"
        ]
      }
    }
  ],
  "prefLabel": [
    {
      "@value": "Sodium 2-ethylhexanoate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "_sources": {
    "prefLabel": "normalize_name_case",
    "name": "bootstrap_labels",
    "synonyms": "bootstrap_labels",
    "context": "default_context_mapping",
    "context_iri": "default_context_mapping",
    "unit_iri": "unit_normalization",
    "properties": "rdkit_post_consensus",
    "skos:definition": "enrich_references",
    "references": "enrich_references",
    "altLabel": "consensus_match",
    "cas_match_labels": "consensus_match"
  },
  "context_iri": "https://vocab.brightway.one/flow-contexts/envi-wate-unkn",
  "unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H15NaO2",
        "C8H16NaO2"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:23672331",
            "CID:87063500"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)C(=O)O.[Na]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "JRVKWZTUEHWGRW-UHFFFAOYSA-N",
        "VYPDUQYOLCLEGS-UHFFFAOYSA-M"
      ],
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:23672331",
            "CID:87063500"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)C(=O)O.[Na]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CCCCC(CC)C(=O)O.[Na]",
        "CCCCC(CC)C(=O)[O-].[Na+]"
      ],
      "rdfs:label": "SMILES",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:23672331",
            "CID:87063500"
          ],
          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)C(=O)O.[Na]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C8H16O2.Na/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);",
        "InChI=1S/C8H16O2.Na/c1-3-5-6-7(4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1"
      ],
      "rdfs:label": "InChI",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:23672331",
            "CID:87063500"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)C(=O)O.[Na]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "sodium 2-ethylhexanoate"
      ],
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:23672331",
          "CID:87063500"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        "167.204"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)C(=O)O.[Na]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)C(=O)O.[Na]"
          ]
        }
      ],
      "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": [
        "167.104799"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)C(=O)O.[Na]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)C(=O)O.[Na]"
          ]
        }
      ],
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "skos:definition": [],
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J225.270H",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:23672331;CAS:19766-89-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[19766-89-3]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.039.334",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:23672331;CAS:19766-89-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[19766-89-3]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=19766-89-3",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:87063500;CAS:19766-89-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[19766-89-3]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID0044866",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:23672331;CAS:19766-89-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[19766-89-3]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3I6Q454M3J",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:23672331;CAS:19766-89-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[19766-89-3]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/23672331",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:23672331;CAS:19766-89-3"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[19766-89-3]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/87063500",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:87063500;CAS:19766-89-3"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[19766-89-3]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1762647",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:23672331;CAS:19766-89-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[19766-89-3]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27257254",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:23672331;CAS:19766-89-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[19766-89-3]"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Ethylcaproic acid sodium salt",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:19766-89-3",
          "https://commonchemistry.cas.org/detail?cas_rn=19766-89-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Ethylhexanoic acid sodium salt",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:19766-89-3",
          "https://commonchemistry.cas.org/detail?cas_rn=19766-89-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hexanoic acid, 2-ethyl-, sodium salt",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:19766-89-3",
          "https://commonchemistry.cas.org/detail?cas_rn=19766-89-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hexanoic acid, 2-ethyl-, sodium salt (1:1)",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:19766-89-3",
          "https://commonchemistry.cas.org/detail?cas_rn=19766-89-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Nikka Octhix Na",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:19766-89-3",
          "https://commonchemistry.cas.org/detail?cas_rn=19766-89-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Sodium 2-ethylcaproate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:19766-89-3",
          "https://commonchemistry.cas.org/detail?cas_rn=19766-89-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "cas_match_labels": {
    "19766-89-3": "exactMatch"
  },
  "http://www.w3.org/2002/07/owl#deprecated": true,
  "http://purl.org/dc/terms/isReplacedBy": "urn:uuid:d53bf1a2-79bd-43f1-b9fd-2d6b9292b5cb",
  "is_replaced_by_uuid": "d53bf1a2-79bd-43f1-b9fd-2d6b9292b5cb",
  "flow_object_id": "fo-9e5d862789437182"
}