Consensus flow list

Identity

Type
Neutral molecule
CAS
513-48-4
EC
208-163-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2-iodobutane

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string IQRUSQUYPCHEKN-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H9I/c1-3-4(2)5/h4H,3H2,1-2H3
IUPAC name chemrof:IUPAC_name 2-iodobutane
Molecular formula chemrof:molecular_formula C4H9I
Molecular mass chemrof:molecular_mass 184.02
Monoisotopic mass chemrof:monoisotopic_mass 183.974898
SMILES string chemrof:smiles_string CCC(C)I

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=513-48-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.007.422 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID40858729 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8422 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4302E40S4N enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.621B enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10559 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2390 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27258588 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
13ded3f6-23fa-449b-8eb8-df7d2a345a11 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
9dbee8a6-47c9-4d87-9ad7-1d9605a4ffc9 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1f6cfded-4fd2-4103-85ee-ae45c8090c2d Environmental → Air → Indoor EF 3.1 kg 2
92513a9b-1efe-4d3b-93c1-25fe4651589e Environmental → Air → Long-term EF 3.1 kg 0
ea917932-2ad1-4155-b4b4-f7d0415cc7fd Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
3ea3611d-3be4-4876-a7a4-117cb4d42a02 Environmental → Air → Unknown EF 3.1 kg 2
8e62c6f9-4fe6-49e5-aff2-7c62c1ef4dcd Environmental → Ground → Agricultural EF 3.1 kg 2
ec8d821f-bd5a-4734-8aad-5661bb686e1f Environmental → Ground → Non-agricultural EF 3.1 kg 2
17a4eaf7-1bf5-49b4-b265-5c089edf92ae Environmental → Ground → Unknown EF 3.1 kg 2
f126188d-4364-4dc1-a7f7-4922db3bd084 Environmental → Water → Long-term EF 3.1 kg 0
5510becf-6cae-48da-be0a-427d9cd950f6 Environmental → Water → Ocean EF 3.1 kg 2
b4d13555-36d7-46db-bdad-c9b05d979eed Environmental → Water → Surface water EF 3.1 kg 2
e46b971b-cef4-4afc-a47f-d2fa3f324e3a 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-634b88a8f05ff8b4",
  "prefLabel": [
    {
      "@value": "2-iodobutane",
      "@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": "(±)-2-Iodobutane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:513-48-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=513-48-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Butyl iodide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:513-48-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=513-48-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butane, 2-iodo-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:513-48-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=513-48-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "sec-Butyl iodide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:513-48-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=513-48-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "sec-Iodobutane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=513-48-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@value": [
        "C4H9I"
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
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          ]
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        }
      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
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      ],
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      ],
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
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      ],
      "provenance": {
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        "prov:hadPrimarySource": [
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      },
      "attested_by": {
        "2-iodobutane": [
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
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        },
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "184.02": [
          "rdkit_post_consensus",
          "rdkit_pre_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": [
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      ],
      "provenance": [
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          "prov:hadPrimarySource": [
            "CCC(C)I"
          ]
        }
      ],
      "attested_by": {
        "183.974898": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
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      "provenance": {
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    },
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  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "13ded3f6-23fa-449b-8eb8-df7d2a345a11",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
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}

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