Sodium Octane-1-sulphonate Monohydrate

1-Octanesulfonic acid, sodium salt
1-Octanesulfonic acid, sodium salt (1:1)
Bio-Terge PAS 8
Bio-Terge PAS 8SF
NAS 8RF
NAS-FAL
Sodium 1-octanesulfonate
Sodium caprylyl sulfonate
Sodium n-octanesulfonate
Sodium n-octylsulfonate
Sodium octanesulfonate
Sodium octylsulfonate
Witconate NAS-FAL

Property	Value
InChI2D key string chemrof:inchi2d_key_string	HRQDCDQDOPSGBR-UHFFFAOYSA-M, QXFHPLPMTXEJPV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C8H18O3S.Na/c1-2-3-4-5-6-7-8-12(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1
IUPAC name chemrof:IUPAC_name	1-Octanesulfonic acid, sodium salt
Molecular formula chemrof:molecular_formula	C8H17NaO3S, C8H18NaO3S
SMILES string chemrof:smiles_string	CCCCCCCCS(=O)(=O)[O-].[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=5324-84-5	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.023.815	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/45052255	enrich_references.pubchem_compound

Flow	Context	Source	Unit	CFs
175f717c-d98a-4d19-a9b1-13585bf35a68	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
bcf41b9b-d926-46a7-aff8-95a8721b7d9d	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
3ad3b065-43a8-453f-818e-470f03655487	Environmental → Air → Indoor	EF 3.1	kg	2
cc61c589-8fc1-4969-b0d2-e478ecf35650	Environmental → Air → Long-term	EF 3.1	kg	0
861dd89e-4f1d-408f-9333-948fc0dc436c	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
b82dc62e-b820-4e69-8b46-6ae7885b0abe	Environmental → Air → Unknown	EF 3.1	kg	2
d5d51d50-2d1c-456d-9aa6-609f4d036fb1	Environmental → Ground → Agricultural	EF 3.1	kg	2
d58ce5c4-7322-4f86-a41c-c1b4838dfbcd	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
6f8c99ba-3666-45f2-8dc8-c34a3b749155	Environmental → Ground → Unknown	EF 3.1	kg	2
9d94e847-e8b1-4721-b1e0-60814cd7ccc5	Environmental → Water → Long-term	EF 3.1	kg	0
751a6c8c-7192-45c5-9998-ce0191d07796	Environmental → Water → Ocean	EF 3.1	kg	2
00424dd7-d03f-4464-9720-d4633a89f184	Environmental → Water → Surface water	EF 3.1	kg	2
d6310b5c-e29a-48e9-af20-d98cff01ad96	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (56 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-e43f7b5c2ce3a2a3",
  "prefLabel": [
    {
      "@value": "Sodium Octane-1-sulphonate Monohydrate",
      "@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": "1-Octanesulfonic acid, sodium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5324-84-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5324-84-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Octanesulfonic acid, sodium salt (1:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5324-84-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5324-84-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Bio-Terge PAS 8",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5324-84-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5324-84-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Bio-Terge PAS 8SF",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5324-84-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5324-84-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "NAS 8RF",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5324-84-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5324-84-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "NAS-FAL",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5324-84-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5324-84-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Sodium 1-octanesulfonate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5324-84-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5324-84-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Sodium caprylyl sulfonate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5324-84-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5324-84-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Sodium n-octanesulfonate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5324-84-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5324-84-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Sodium n-octylsulfonate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5324-84-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5324-84-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Sodium octanesulfonate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5324-84-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5324-84-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Sodium octylsulfonate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5324-84-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5324-84-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Witconate NAS-FAL",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:5324-84-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5324-84-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H17NaO3S",
        "C8H18NaO3S"
      ],
      "attested_by": {
        "C8H18NaO3S": [
          "enrich_references.pubchem_semantic"
        ],
        "C8H17NaO3S": [
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:45052255"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCS(=O)(=O)[O-].[Na+]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "HRQDCDQDOPSGBR-UHFFFAOYSA-M",
        "QXFHPLPMTXEJPV-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "QXFHPLPMTXEJPV-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic"
        ],
        "HRQDCDQDOPSGBR-UHFFFAOYSA-M": [
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:45052255"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCS(=O)(=O)[O-].[Na+]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCCCS(=O)(=O)[O-].[Na+]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1-Octanesulfonic acid, sodium salt"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCS(=O)(=O)[O-].[Na+]"
          ]
        }
      ],
      "attested_by": {
        "CCCCCCCCS(=O)(=O)[O-].[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/C8H18O3S.Na/c1-2-3-4-5-6-7-8-12(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1-Octanesulfonic acid, sodium salt"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCS(=O)(=O)[O-].[Na+]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C8H18O3S.Na/c1-2-3-4-5-6-7-8-12(9,10)11;/h2-8H2,1H3,(H,9,10,11);/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": [
        "1-Octanesulfonic acid, sodium salt"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1-Octanesulfonic acid, sodium salt"
        ]
      },
      "attested_by": {
        "1-Octanesulfonic acid, sodium salt": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.023.815",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:45052255;CAS:5324-84-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5324-84-5]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=5324-84-5",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "5324-84-5"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/45052255",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:45052255;CAS:5324-84-5"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[5324-84-5]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "00424dd7-d03f-4464-9720-d4633a89f184",
    "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": [
        "5324-84-5"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=5324-84-5"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=5324-84-5"
        }
      ],
      "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": [
        "226-195-4"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=226-195-4"
      ],
      "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 Octane-1-sulphonate Monohydrate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard