Sodium 2,3-diisobutylnaphthalene-1-sulfonate

Diisobutylnaphthalenesulfonic acid sodium salt
Erkantol BX
Naphthalenesulfonic acid, bis(2-methylpropyl)-, sodium salt
Naphthalenesulfonic acid, bis(2-methylpropyl)-, sodium salt (1:1)
Naphthalenesulfonic acid, diisobutyl-, sodium salt
Sodium diisobutylnaphthalenesulfonate

Property	Value
InChI2D key string chemrof:inchi2d_key_string	PYODKQIVQIVELM-UHFFFAOYSA-M, YAKAZXMHQWVJDZ-SNVJKNOHSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C18H24O3S.Na/c1-12(2)9-15-11-14-7-5-6-8-16(14)18(22(19,20)21)17(15)10-13(3)4;/h5-8,11-13H,9-10H2,1-4H3,(H,19,20,21);/q;+1/p-1
IUPAC name chemrof:IUPAC_name	Sodium 2,3-diisobutylnaphthalene-1-sulfonate
Molecular formula chemrof:molecular_formula	C14H20NaO3S, C18H23NaO3S
SMILES string chemrof:smiles_string	CC(C)Cc1cc2ccccc2c(S(=O)(=O)[O-])c1CC(C)C.[Na+]

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource	URL	Recorded by
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=27213-90-7	enrich_references.pubchem_identifier_url
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=29256-81-3	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.043.919	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.045.019	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID30951854	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/169434456	enrich_references.pubchem_compound
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/23663678	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q82930301	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
664af599-6693-485e-bd09-bc7427e8dc1b	Environmental → Air → Aircraft cruise height	EF 3.1	kg	4
f5b16964-6fc8-4f0a-9091-f98ea5629358	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	4
b7f476f3-a667-4d4e-b3e0-45a0f2be927e	Environmental → Air → Indoor	EF 3.1	kg	4
4754a309-cb5d-4f85-84bb-25f2a5a2cfca	Environmental → Air → Long-term	EF 3.1	kg	0
1a862b13-f87f-4286-87c4-19d2e4c2b77b	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	4
535ac580-f4d4-4670-a1a3-0f8f14561480	Environmental → Air → Unknown	EF 3.1	kg	4
9d2dd87d-2875-4e2d-a7ff-ea9d7098e616	Environmental → Ground → Agricultural	EF 3.1	kg	4
cf302c10-4f1b-4354-9915-84891db1b16a	Environmental → Ground → Non-agricultural	EF 3.1	kg	4
83d83fad-5f12-4379-afb3-9b8bcd14877f	Environmental → Ground → Unknown	EF 3.1	kg	4
99ab7cec-5e26-4304-abd0-cd64a7527a9f	Environmental → Water → Long-term	EF 3.1	kg	0
4c933b60-a30b-4c95-89fe-ac0ca5e5bf49	Environmental → Water → Ocean	EF 3.1	kg	4
a2471c93-1d48-47b9-84b5-0ae796000a44	Environmental → Water → Surface water	EF 3.1	kg	4
af906fd6-654a-422a-81d4-ad2e682b1d87	Environmental → Water → Unknown	EF 3.1	kg	4

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-b68ad03a8cfd2bb7",
  "prefLabel": [
    {
      "@value": "Sodium 2,3-diisobutylnaphthalene-1-sulfonate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Diisobutylnaphthalenesulfonic acid sodium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:27213-90-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=27213-90-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Erkantol BX",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:27213-90-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=27213-90-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Naphthalenesulfonic acid, bis(2-methylpropyl)-, sodium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:27213-90-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=27213-90-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Naphthalenesulfonic acid, bis(2-methylpropyl)-, sodium salt (1:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:27213-90-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=27213-90-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Naphthalenesulfonic acid, diisobutyl-, sodium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:27213-90-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=27213-90-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Sodium diisobutylnaphthalenesulfonate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:27213-90-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=27213-90-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C14H20NaO3S",
        "C18H23NaO3S"
      ],
      "attested_by": {
        "C14H20NaO3S": [
          "enrich_references.pubchem_semantic"
        ],
        "C18H23NaO3S": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:23663678",
            "CID:169434456"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)Cc1cc2ccccc2c(S(=O)(=O)[O-])c1CC(C)C.[Na+]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "PYODKQIVQIVELM-UHFFFAOYSA-M",
        "YAKAZXMHQWVJDZ-SNVJKNOHSA-N"
      ],
      "attested_by": {
        "PYODKQIVQIVELM-UHFFFAOYSA-M": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ],
        "YAKAZXMHQWVJDZ-SNVJKNOHSA-N": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:23663678",
            "CID:169434456"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)Cc1cc2ccccc2c(S(=O)(=O)[O-])c1CC(C)C.[Na+]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)Cc1cc2ccccc2c(S(=O)(=O)[O-])c1CC(C)C.[Na+]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Sodium 2,3-diisobutylnaphthalene-1-sulfonate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)Cc1cc2ccccc2c(S(=O)(=O)[O-])c1CC(C)C.[Na+]"
          ]
        }
      ],
      "attested_by": {
        "CC(C)Cc1cc2ccccc2c(S(=O)(=O)[O-])c1CC(C)C.[Na+]": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C18H24O3S.Na/c1-12(2)9-15-11-14-7-5-6-8-16(14)18(22(19,20)21)17(15)10-13(3)4;/h5-8,11-13H,9-10H2,1-4H3,(H,19,20,21);/q;+1/p-1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Sodium 2,3-diisobutylnaphthalene-1-sulfonate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)Cc1cc2ccccc2c(S(=O)(=O)[O-])c1CC(C)C.[Na+]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C18H24O3S.Na/c1-12(2)9-15-11-14-7-5-6-8-16(14)18(22(19,20)21)17(15)10-13(3)4;/h5-8,11-13H,9-10H2,1-4H3,(H,19,20,21);/q;+1/p-1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Sodium 2,3-diisobutylnaphthalene-1-sulfonate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Sodium 2,3-diisobutylnaphthalene-1-sulfonate"
        ]
      },
      "attested_by": {
        "Sodium 2,3-diisobutylnaphthalene-1-sulfonate": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.043.919",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:23663678;CAS:27213-90-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[27213-90-7]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.045.019",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:23663678;CAS:27213-90-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[27213-90-7]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=27213-90-7",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:23663678;CAS:27213-90-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[27213-90-7]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=29256-81-3",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:23663678;CAS:27213-90-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[27213-90-7]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID30951854",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:23663678;CAS:27213-90-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[27213-90-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/169434456",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:169434456;CAS:27213-90-7"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[27213-90-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/23663678",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:23663678;CAS:27213-90-7"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[27213-90-7]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q82930301",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:23663678;CAS:27213-90-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[27213-90-7]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1a862b13-f87f-4286-87c4-19d2e4c2b77b",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_ionic",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/ChemicalSalt"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_ionic"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "27213-90-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=27213-90-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=27213-90-7"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "248-326-4"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=248-326-4"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/ChemicalSalt"
  ]
}

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

Sodium 2,3-diisobutylnaphthalene-1-sulfonate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard