Brightway Flows 1.0
GitHub

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-diethyl-5-methylcyclohexane

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string PWHIZLDOMYFYEP-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H22/c1-4-10-6-9(3)7-11(5-2)8-10/h9-11H,4-8H2,1-3H3
IUPAC name chemrof:IUPAC_name 1,3-diethyl-5-methylcyclohexane
Molecular formula chemrof:molecular_formula C11H22
Molecular mass chemrof:molecular_mass 154.297
Monoisotopic mass chemrof:monoisotopic_mass 154.172151
SMILES string chemrof:smiles_string CCC1CC(C)CC(CC)C1

Elementary flows

12
Flow Context Source Unit CFs
d86bc589-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
4d9a8790-3ddd-11dd-8d64-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
4d9a8790-3ddd-11dd-8d63-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-8d65-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
4d9a8790-3ddd-11dd-8d62-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 0
d86b9e61-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Agricultural EF 3.1 kg 0
d86bec86-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Non-agricultural EF 3.1 kg 0
d86c13ab-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Unknown EF 3.1 kg 0
d86c3aca-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Long-term EF 3.1 kg 0
d86becb2-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Ocean EF 3.1 kg 0
d86b9e94-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Surface water EF 3.1 kg 0
d86c3aad-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-63dccf50532c1416",
  "prefLabel": [
    {
      "@value": "1,3-diethyl-5-methylcyclohexane",
      "@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-diethyl-5-methylcyclohexane"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1,3-diethyl-5-methylcyclohexane"
        ]
      },
      "attested_by": {
        "1,3-diethyl-5-methylcyclohexane": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCC1CC(C)CC(CC)C1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,3-diethyl-5-methylcyclohexane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC1CC(C)CC(CC)C1"
          ]
        }
      ],
      "attested_by": {
        "CCC1CC(C)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/C11H22/c1-4-10-6-9(3)7-11(5-2)8-10/h9-11H,4-8H2,1-3H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,3-diethyl-5-methylcyclohexane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC1CC(C)CC(CC)C1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C11H22/c1-4-10-6-9(3)7-11(5-2)8-10/h9-11H,4-8H2,1-3H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "rdfs:label": "InChIKey",
      "@value": [
        "PWHIZLDOMYFYEP-UHFFFAOYSA-N"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CCC1CC(C)CC(CC)C1"
        ]
      },
      "attested_by": {
        "PWHIZLDOMYFYEP-UHFFFAOYSA-N": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "rdfs:label": "Molecular formula",
      "@value": [
        "C11H22"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CCC1CC(C)CC(CC)C1"
        ]
      },
      "attested_by": {
        "C11H22": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        154.297
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CCC1CC(C)CC(CC)C1"
        ]
      },
      "attested_by": {
        "154.297": [
          "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": [
        154.172151
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CCC1CC(C)CC(CC)C1"
        ]
      },
      "attested_by": {
        "154.172151": [
          "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-8d62-0050c2490048",
    "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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