Brightway Flows 1.0
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Identity

Type
Neutral molecule
CAS
EC
Origin
EF 3.1 hybrid_name_cas_v1
Changes
43 across every transformer

Structure

Structure diagram for 1,3,5-triethylcyclohexane

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ZYMJZLYXKLVHCG-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H24/c1-4-10-7-11(5-2)9-12(6-3)8-10/h10-12H,4-9H2,1-3H3
IUPAC name chemrof:IUPAC_name 1,3,5-triethylcyclohexane
Molecular formula chemrof:molecular_formula C12H24
Molecular mass chemrof:molecular_mass 168.324
Monoisotopic mass chemrof:monoisotopic_mass 168.187801
SMILES string chemrof:smiles_string CCC1CC(CC)CC(CC)C1

Elementary flows

12
Flow Context Source Unit CFs
d86bc587-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
4d9a8790-3ddd-11dd-8d5c-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
4d9a8790-3ddd-11dd-8d5b-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-8d5d-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
fe0acd60-3ddc-11dd-9fc8-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 0
d86b7750-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Agricultural EF 3.1 kg 0
d86bec84-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Non-agricultural EF 3.1 kg 0
d86c13a9-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Unknown EF 3.1 kg 0
d86c3ac8-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Long-term EF 3.1 kg 0
d86becb0-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Ocean EF 3.1 kg 0
d86b9e92-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Surface water EF 3.1 kg 0
d86c3aab-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (43 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-702d67665c2def31",
  "prefLabel": [
    {
      "@value": "1,3,5-triethylcyclohexane",
      "@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": [],
  "properties": {
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1,3,5-triethylcyclohexane"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1,3,5-triethylcyclohexane"
        ]
      },
      "attested_by": {
        "1,3,5-triethylcyclohexane": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCC1CC(CC)CC(CC)C1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,3,5-triethylcyclohexane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC1CC(CC)CC(CC)C1"
          ]
        }
      ],
      "attested_by": {
        "CCC1CC(CC)CC(CC)C1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C12H24/c1-4-10-7-11(5-2)9-12(6-3)8-10/h10-12H,4-9H2,1-3H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,3,5-triethylcyclohexane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC1CC(CC)CC(CC)C1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C12H24/c1-4-10-7-11(5-2)9-12(6-3)8-10/h10-12H,4-9H2,1-3H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "rdfs:label": "InChIKey",
      "@value": [
        "ZYMJZLYXKLVHCG-UHFFFAOYSA-N"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CCC1CC(CC)CC(CC)C1"
        ]
      },
      "attested_by": {
        "ZYMJZLYXKLVHCG-UHFFFAOYSA-N": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "rdfs:label": "Molecular formula",
      "@value": [
        "C12H24"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CCC1CC(CC)CC(CC)C1"
        ]
      },
      "attested_by": {
        "C12H24": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        168.324
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CCC1CC(CC)CC(CC)C1"
        ]
      },
      "attested_by": {
        "168.324": [
          "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": [
        168.187801
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CCC1CC(CC)CC(CC)C1"
        ]
      },
      "attested_by": {
        "168.187801": [
          "rdkit_post_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "4d9a8790-3ddd-11dd-8d5b-0050c2490048",
    "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": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {},
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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