Consensus flow list

Identity

Type
Neutral molecule
CAS
68526-55-6
EC
271-212-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for Non-4-ene

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KPADFPAILITQBG-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h7,9H,3-6,8H2,1-2H3
IUPAC name chemrof:IUPAC_name Non-4-ene
Molecular formula chemrof:molecular_formula C9H18
Molecular mass chemrof:molecular_mass 126.243
Monoisotopic mass chemrof:monoisotopic_mass 126.140851
SMILES string chemrof:smiles_string CCCC=CCCCC

Known URLs

1

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=68526-55-6 enrich_references.consensus_cas_link

Elementary flows

13
Flow Context Source Unit CFs
89babb2f-2058-4a46-8bef-ce67eff6861d Environmental → Air → Aircraft cruise height EF 3.1 kg 4
461c3cbe-dbee-4549-83aa-9fb78a0fa07e Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
27592402-ed4b-4c68-966a-aeb747a5e251 Environmental → Air → Indoor EF 3.1 kg 4
c53ca43e-cd88-443e-90fc-2756fc98ff83 Environmental → Air → Long-term EF 3.1 kg 0
e771ffdb-3bcf-4162-a3a5-ae25a7f1cd51 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
cbced5b5-2171-406e-b84d-0477da0c305c Environmental → Air → Unknown EF 3.1 kg 4
fffa365d-b130-4b30-b6a1-d271dcada552 Environmental → Ground → Agricultural EF 3.1 kg 4
4b033c16-77db-45eb-9026-3b756dee1289 Environmental → Ground → Non-agricultural EF 3.1 kg 4
4878693c-91f2-4032-8b57-e30a73e769da Environmental → Ground → Unknown EF 3.1 kg 4
1b5ebf20-82ae-4b5a-a7fc-149e8d736b57 Environmental → Water → Long-term EF 3.1 kg 0
ea76b047-d45d-4104-9dbb-8832e145d1f2 Environmental → Water → Ocean EF 3.1 kg 4
52b8d849-1d0c-4b41-96eb-5ccade62b9cd Environmental → Water → Surface water EF 3.1 kg 4
ff04d750-412a-4b06-b508-536bbefc6324 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-74a40bf51fbf6d1b",
  "prefLabel": [
    {
      "@value": "Non-4-ene",
      "@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": "Alkenes, C8-10, C9-rich",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:68526-55-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=68526-55-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Nonene (Petroleum)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:68526-55-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=68526-55-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Non-4-ene"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Non-4-ene"
        ]
      },
      "attested_by": {
        "Non-4-ene": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCC=CCCCC"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Non-4-ene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCC=CCCCC"
          ]
        }
      ],
      "attested_by": {
        "CCCC=CCCCC": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h7,9H,3-6,8H2,1-2H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Non-4-ene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCC=CCCCC"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h7,9H,3-6,8H2,1-2H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "rdfs:label": "InChIKey",
      "@value": [
        "KPADFPAILITQBG-UHFFFAOYSA-N"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CCCC=CCCCC"
        ]
      },
      "attested_by": {
        "KPADFPAILITQBG-UHFFFAOYSA-N": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "rdfs:label": "Molecular formula",
      "@value": [
        "C9H18"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CCCC=CCCCC"
        ]
      },
      "attested_by": {
        "C9H18": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        126.243
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CCCC=CCCCC"
        ]
      },
      "attested_by": {
        "126.243": [
          "rdkit_post_consensus"
        ]
      },
      "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": [
        126.140851
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CCCC=CCCCC"
        ]
      },
      "attested_by": {
        "126.140851": [
          "rdkit_post_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=68526-55-6",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "68526-55-6"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1b5ebf20-82ae-4b5a-a7fc-149e8d736b57",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "68526-55-6"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=68526-55-6"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=68526-55-6"
        }
      ],
      "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": [
        "271-212-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=271-212-0"
      ],
      "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/NeutralMolecule"
  ]
}

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