Consensus flow list

Identity

Type
NeutralMolecule
CAS
591-21-9
EC
209-707-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 1,3-dimethylcyclohexane

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string SGVUHPSBDNVHKL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3
IUPAC name chemrof:IUPAC_name 1,3-dimethylcyclohexane
Molecular formula chemrof:molecular_formula C8H16
Molecular mass chemrof:molecular_mass 112.216
Monoisotopic mass chemrof:monoisotopic_mass 112.125201
SMILES string chemrof:smiles_string CC1CCCC(C)C1

Known URLs

7

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=591-21-9 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.008.826 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID10858731 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1952259 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J135.638K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11564 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q81977809 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
1729c87e-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4d9a8790-3ddd-11dd-8dcf-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
eb81cbd3-505d-42e2-965d-d860feee253d Environmental → Air → Indoor EF 3.1 kg 2
4d9a8790-3ddd-11dd-8dce-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-8dd0-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4d9a8790-3ddd-11dd-8dcd-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
1729c87b-6556-11dd-ad8b-0800200c9a66 Environmental → Ground → Agricultural EF 3.1 kg 2
1729c87f-6556-11dd-ad8b-0800200c9a66 Environmental → Ground → Non-agricultural EF 3.1 kg 2
1729c881-6556-11dd-ad8b-0800200c9a66 Environmental → Ground → Unknown EF 3.1 kg 2
1729c883-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Long-term EF 3.1 kg 0
1729c880-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Ocean EF 3.1 kg 2
1729c87d-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Surface water EF 3.1 kg 2
1729c882-6556-11dd-ad8b-0800200c9a66 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-96774f0c03cccc97",
  "prefLabel": [
    {
      "@value": "1,3-dimethylcyclohexane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Cyclohexane, 1,3-dimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=591-21-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "m-Dimethylcyclohexane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=591-21-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H16"
      ],
      "attested_by": {
        "C8H16": [
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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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    },
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      "rdfs:label": "InChIKey",
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        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
      "@value": [
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      ],
      "provenance": [
        {
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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",
      "@value": [
        "InChI=1S/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3"
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      "provenance": [
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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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:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
        "1,3-dimethylcyclohexane": [
          "opsin_iupac"
        ]
      }
    },
    "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",
          "prov:hadPrimarySource": [
            "CC1CCCC(C1)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1CCCC(C)C1"
          ]
        }
      ],
      "attested_by": {
        "112.216": [
          "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": [
        112.125201
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1CCCC(C1)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1CCCC(C)C1"
          ]
        }
      ],
      "attested_by": {
        "112.125201": [
          "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=J135.638K",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[591-21-9]"
      }
    },
    {
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1729c87b-6556-11dd-ad8b-0800200c9a66",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
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        "591-21-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=591-21-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      "provenance": {
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      ],
      "provenance": {
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        "prov:wasDerivedFrom": "ec_numbers"
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  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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