Brightway Flows 1.0
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4-ethylheptane

fo-2feb08d9567f0d0b

Identity

Type
Neutral molecule
CAS
2216-32-2
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
50 across every transformer

Structure

Structure diagram for 4-ethylheptane

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string XMROPFQWHHUFFS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H20/c1-4-7-9(6-3)8-5-2/h9H,4-8H2,1-3H3
IUPAC name chemrof:IUPAC_name 4-ethylheptane
Molecular formula chemrof:molecular_formula C9H20
Molecular mass chemrof:molecular_mass 128.259
Monoisotopic mass chemrof:monoisotopic_mass 128.156501
SMILES string chemrof:smiles_string CCCC(CC)CCC

Known URLs

8

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=2216-32-2 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.204.876 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID20176690 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J96.503K enrich_references.pubchem_identifier_url
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA11000607 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=5302 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/16663 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q955349 enrich_references.pubchem_identifier_url

Elementary flows

12
Flow Context Source Unit CFs
1f31246c-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
08a91e70-3ddc-11dd-918f-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
fe0acd60-3ddc-11dd-9ffb-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-9190-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
fe0acd60-3ddc-11dd-9ffa-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 0
1f31246a-6556-11dd-ad8b-0800200c9a66 Environmental → Ground → Agricultural EF 3.1 kg 0
1f31246d-6556-11dd-ad8b-0800200c9a66 Environmental → Ground → Non-agricultural EF 3.1 kg 0
1f31246f-6556-11dd-ad8b-0800200c9a66 Environmental → Ground → Unknown EF 3.1 kg 0
1f312471-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Long-term EF 3.1 kg 0
1f31246e-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Ocean EF 3.1 kg 0
1f31246b-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Surface water EF 3.1 kg 0
1f312470-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (50 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-2feb08d9567f0d0b",
  "prefLabel": [
    {
      "@value": "4-ethylheptane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Heptane, 4-ethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=2216-32-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@value": [
        "C9H20"
      ],
      "attested_by": {
        "C9H20": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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        "XMROPFQWHHUFFS-UHFFFAOYSA-N"
      ],
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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",
      "@value": [
        "CCCC(CC)CCC"
      ],
      "provenance": [
        {
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          ]
        },
        {
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          "prov:hadPrimarySource": [
            "CCCC(CC)CCC"
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      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
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      ],
      "provenance": [
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          ]
        },
        {
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          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C9H20/c1-4-7-9(6-3)8-5-2/h9H,4-8H2,1-3H3": [
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
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      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "4-ethylheptane"
        ]
      },
      "attested_by": {
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          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
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          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
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          ]
        },
        {
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          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCC(CC)CCC"
          ]
        }
      ],
      "attested_by": {
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          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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      "rdfs:label": "Monoisotopic mass",
      "@value": [
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCC(CC)CCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCCC(CC)CCC"
          ]
        }
      ],
      "attested_by": {
        "128.156501": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J96.503K",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:16663;CAS:2216-32-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[2216-32-2]"
      }
    },
    {
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    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=2216-32-2",
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        "prov:wasAttributedTo": "brightway-flows",
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      "provenance": {
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    {
      "@id": "https://lipidmaps.org/databases/lmsd/LMFA11000607",
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    {
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        "prov:wasDerivedFrom": "pubchem.by_cas[2216-32-2]"
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    },
    {
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    {
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      }
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "08a91e70-3ddc-11dd-918f-0050c2490048",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "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": [
        "2216-32-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=2216-32-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=2216-32-2"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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