Consensus flow list

Identity

Type
Neutral molecule
CAS
598-30-1
EC
209-927-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Sec-butyllithium

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string OPJDZEFYYIUSLU-UHFFFAOYSA-N, VATDYQWILMGLEW-UHFFFAOYSA-N, WGOPGODQLGJZGL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H9.Li/c1-3-4-2;/h3H,4H2,1-2H3;
IUPAC name chemrof:IUPAC_name Sec-butyllithium
Molecular formula chemrof:molecular_formula C4H10Li, C4H9Li
SMILES string chemrof:smiles_string [Li][CH](C)CC

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
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=598-30-1 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.009.026 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID80883459 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5YV3GII1TB enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J252.487B enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/102446 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/57346040 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q220108 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Sec-Butyllithium enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
a8ce1c5f-7945-4d61-91aa-dea4176e6e14 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
726f207d-f623-48ac-94dd-b9560c2c015c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
9a920ba4-ae58-487c-85f2-e8b41b1a5480 Environmental → Air → Indoor EF 3.1 kg 2
4f95be4c-adce-477b-8968-d1c1c4160a47 Environmental → Air → Long-term EF 3.1 kg 0
41b838f3-3510-4d88-bfe6-87e4f5dc6593 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
7ac2d621-52cd-4277-93b8-606693363761 Environmental → Air → Unknown EF 3.1 kg 2
e1a5a963-ab74-4d06-961e-82872c98b400 Environmental → Ground → Agricultural EF 3.1 kg 2
329fdea3-09df-4f15-bf34-1a07533f4ede Environmental → Ground → Non-agricultural EF 3.1 kg 2
22c9a5a6-c521-4a0a-abc2-4c30dbc42e62 Environmental → Ground → Unknown EF 3.1 kg 2
4fdfe462-e0f0-424a-a5a6-cbb2aebc83a8 Environmental → Water → Long-term EF 3.1 kg 0
0af79125-76b7-4797-873f-ccbc44e1c4b1 Environmental → Water → Ocean EF 3.1 kg 2
d1d8c019-d14a-409d-bc21-94e3c0309e72 Environmental → Water → Surface water EF 3.1 kg 2
10e980f1-4dcd-49c4-9de0-9d8d89db7654 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-4912b673505b25c7",
  "prefLabel": [
    {
      "@value": "Sec-butyllithium",
      "@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-Methylpropyl)lithium",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:598-30-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=598-30-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Butyllithium",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:598-30-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=598-30-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Lithium, (1-methylpropyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:598-30-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=598-30-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Lithium, sec-butyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:598-30-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=598-30-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "s-Butyllithium",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=598-30-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C4H10Li",
        "C4H9Li"
      ],
      "attested_by": {
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        ],
        "C4H9Li": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "[Li][CH](C)CC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "OPJDZEFYYIUSLU-UHFFFAOYSA-N",
        "VATDYQWILMGLEW-UHFFFAOYSA-N",
        "WGOPGODQLGJZGL-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "OPJDZEFYYIUSLU-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic"
        ],
        "WGOPGODQLGJZGL-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic"
        ],
        "VATDYQWILMGLEW-UHFFFAOYSA-N": [
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
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        },
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "[Li][CH](C)CC"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "[Li][CH](C)CC"
          ]
        }
      ],
      "attested_by": {
        "[Li][CH](C)CC": [
          "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;/h3H,4H2,1-2H3;"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Sec-butyllithium"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "[Li][CH](C)CC"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C4H9.Li/c1-3-4-2;/h3H,4H2,1-2H3;": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Sec-butyllithium"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Sec-butyllithium"
        ]
      },
      "attested_by": {
        "Sec-butyllithium": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
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      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J252.487B",
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    },
    {
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      "provenance": {
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0af79125-76b7-4797-873f-ccbc44e1c4b1",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      "provenance": {
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  },
  "classifications": {
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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
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}

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