Brightway Flows 1.0
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Butyllithium

fo-080c79df7c6545df

Identity

Type
Neutral molecule
CAS
109-72-8
EC
203-698-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Butyllithium

Alternative labels

5

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string DLEDOFVPSDKWEF-UHFFFAOYSA-N, MZRVEZGGRBJDDB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H9.Li/c1-3-4-2;/h1,3-4H2,2H3;
IUPAC name chemrof:IUPAC_name Butyllithium
Molecular formula chemrof:molecular_formula C4H9Li
SMILES string chemrof:smiles_string [Li][CH2]CCC

Known URLs

9

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
beilstein beilstein:1209227 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=109-72-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51469 enrich_references.chebi_id_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1026821 enrich_references.pubchem_identifier_url
gmelin gmelin:1846 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/09W9A6B8ZC enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J370K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/61028 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q410875 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
b457f3f7-d963-49e7-8033-05528c0a178a Environmental → Air → Aircraft cruise height EF 3.1 kg 2
1f09ed27-98ba-403b-8e89-af8074965615 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
9d43e92b-d11e-4b28-b359-6bbe5e8add75 Environmental → Air → Indoor EF 3.1 kg 2
eb483bac-e4f3-4044-8e6e-e8c5ce82dbfb Environmental → Air → Long-term EF 3.1 kg 0
d1075634-4df0-47cb-92c3-ece6b7e07b68 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
94289b90-c3f8-464c-bcaa-10f7eab7b9d2 Environmental → Air → Unknown EF 3.1 kg 2
27a9941f-4fba-4b54-a9f5-3f93f8f85c84 Environmental → Ground → Agricultural EF 3.1 kg 2
aeedb2ad-7876-4c80-bfe9-633fe43813e7 Environmental → Ground → Non-agricultural EF 3.1 kg 2
38f63250-0d3e-4660-8e30-6341095f3d67 Environmental → Ground → Unknown EF 3.1 kg 2
f64aad26-0b8b-41d5-8a7f-8a1e3d575425 Environmental → Water → Long-term EF 3.1 kg 0
6ad060a9-bd60-4bb1-b6af-4d9f9adc15c8 Environmental → Water → Ocean EF 3.1 kg 2
6cde2165-0873-4331-82ed-92e63230c97e Environmental → Water → Surface water EF 3.1 kg 2
9de7097f-493a-47c1-b6bc-a487b6d6b0e0 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-080c79df7c6545df",
  "prefLabel": [
    {
      "@value": "Butyllithium",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-Butyllithium",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:109-72-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=109-72-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "butyl lithium",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_51469"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "LiBu",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_51469"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Lithium, butyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:109-72-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=109-72-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "n-Butyllithium",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:109-72-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=109-72-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C4H9Li"
      ],
      "attested_by": {
        "C4H9Li": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
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          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
        },
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "[Li][CH2]CCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "[Li][CH2]CCC"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Butyllithium"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "[Li][CH2]CCC"
          ]
        }
      ],
      "attested_by": {
        "[Li][CH2]CCC": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C4H9.Li/c1-3-4-2;/h1,3-4H2,2H3;"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Butyllithium"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "[Li][CH2]CCC"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C4H9.Li/c1-3-4-2;/h1,3-4H2,2H3;": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "DLEDOFVPSDKWEF-UHFFFAOYSA-N",
        "MZRVEZGGRBJDDB-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "MZRVEZGGRBJDDB-UHFFFAOYSA-N": [
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          "rdkit_post_consensus"
        ],
        "DLEDOFVPSDKWEF-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "http://purl.obolibrary.org/obo/CHEBI_51469"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
        },
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:61028"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "[Li][CH2]CCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/elemental_charge": {
      "@id": "https://w3id.org/chemrof/elemental_charge",
      "@value": [
        0
      ],
      "attested_by": {
        "0": [
          "enrich_references.chebi_semantic"
        ]
      },
      "rdfs:label": "Elemental charge",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/NUM",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "chebi.basic_property_values.charge"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Butyllithium"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "Butyllithium"
        ]
      },
      "attested_by": {
        "Butyllithium": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
      "@id": "beilstein:1209227",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_51469"
        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "gmelin:1846",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J370K",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[109-72-8]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=109-72-8",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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        "prov:wasDerivedFrom": "chebi.xrefs_urls"
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    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID1026821",
      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.identifiers[109-72-8]"
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    },
    {
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      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "pubchem.identifiers[109-72-8]"
      }
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    {
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      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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        "prov:wasDerivedFrom": "pubchem.by_cas[109-72-8]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51469",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "chebi.id"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q410875",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[109-72-8]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1f09ed27-98ba-403b-8e89-af8074965615",
    "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": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "109-72-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=109-72-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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        }
      ],
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
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    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
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      ],
      "rdfs:seeAlso": [
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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        ],
        "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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