Brightway Flows 1.0
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Isoheptane

fo-332e6e90dba760ce

Identity

Type
Neutral molecule
CAS
31394-54-4
EC
250-610-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
51 across every transformer

Structure

Structure diagram for Isoheptane

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string GXDHCNNESPLIKD-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3
IUPAC name chemrof:IUPAC_name Isoheptane
Molecular formula chemrof:molecular_formula C7H16
Molecular mass chemrof:molecular_mass 100.205
Monoisotopic mass chemrof:monoisotopic_mass 100.125201
SMILES string chemrof:smiles_string CCCCC(C)C

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=31394-54-4 enrich_references.consensus_cas_link

Elementary flows

13
Flow Context Source Unit CFs
6cc21303-1324-4a26-9ddf-21eb2b281315 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
f38e1a10-81f0-48e6-be67-2e89964a0568 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
9c25e80d-b56c-4041-a56c-90b5185b0278 Environmental → Air → Indoor EF 3.1 kg 4
0dcaff89-ef85-430a-9d25-e1ac217c1aa9 Environmental → Air → Long-term EF 3.1 kg 0
b2028135-c08b-4285-a6a2-791e83c913cf Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
8134256b-56de-4c8e-847b-7dabd6753d6c Environmental → Air → Unknown EF 3.1 kg 4
b7f73cba-d027-4ebe-890a-eccff98fe645 Environmental → Ground → Agricultural EF 3.1 kg 4
d88d2d5f-b2e1-4b1d-a763-c2ea792b1fdf Environmental → Ground → Non-agricultural EF 3.1 kg 4
11ce1d8b-4f93-4df6-aef3-e73c32f539c5 Environmental → Ground → Unknown EF 3.1 kg 4
a9a8d607-6dba-4a19-bb59-6fb5b5e77acb Environmental → Water → Long-term EF 3.1 kg 0
6fb319fd-52a2-4f37-ae01-8f4b9cb28d0c Environmental → Water → Ocean EF 3.1 kg 4
bf1a2b57-d436-4d7c-b954-42013b5cd7ae Environmental → Water → Surface water EF 3.1 kg 4
7bda0e3b-0bc4-412a-abcf-fe2c574fd940 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (51 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-332e6e90dba760ce",
  "prefLabel": [
    {
      "@value": "Isoheptane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [],
  "properties": {
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Isoheptane"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "Isoheptane"
        ]
      },
      "attested_by": {
        "Isoheptane": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCC(C)C"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Isoheptane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCC(C)C"
          ]
        }
      ],
      "attested_by": {
        "CCCCC(C)C": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Isoheptane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCCC(C)C"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "rdfs:label": "InChIKey",
      "@value": [
        "GXDHCNNESPLIKD-UHFFFAOYSA-N"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CCCCC(C)C"
        ]
      },
      "attested_by": {
        "GXDHCNNESPLIKD-UHFFFAOYSA-N": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "rdfs:label": "Molecular formula",
      "@value": [
        "C7H16"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CCCCC(C)C"
        ]
      },
      "attested_by": {
        "C7H16": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        100.205
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CCCCC(C)C"
        ]
      },
      "attested_by": {
        "100.205": [
          "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": [
        100.125201
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CCCCC(C)C"
        ]
      },
      "attested_by": {
        "100.125201": [
          "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=31394-54-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "31394-54-4"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0dcaff89-ef85-430a-9d25-e1ac217c1aa9",
    "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": [
        "31394-54-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=31394-54-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=31394-54-4"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "250-610-8"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=250-610-8"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "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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