Consensus flow list

Identity

Type
Molecular complex
CAS
68583-51-7
EC
271-516-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
52 across every transformer

Structure

Structure diagram for Decanoic Acid, Mixed Diesters With Octanoic Acid And Propylene Glycol

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string YZWQUQVFVLJWCS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H20O2.C8H16O2.C3H8O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;1-3(5)2-4/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);3-5H,2H2,1H3
IUPAC name chemrof:IUPAC_name capric acid;caprylic acid;propane-1,2-diol, decanoic acid;octanoic acid;propane-1,2-diol
Molecular formula chemrof:molecular_formula C21H44O6
Molecular mass chemrof:molecular_mass 392.577
Monoisotopic mass chemrof:monoisotopic_mass 392.313789
SMILES string chemrof:smiles_string CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.CC(CO)O

Known URLs

3

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=68583-51-7 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/109479 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1426622 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
c1ac2de9-a1e8-43dc-a4d4-827e073cb1e5 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
3dabaff8-a7cb-48fd-abaf-a0bc4326bae9 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
cb30c1b3-ba7d-4615-97f7-367a6307e307 Environmental → Air → Indoor EF 3.1 kg 4
a4b3d9e5-c899-4b5d-867f-df8ecbc57627 Environmental → Air → Long-term EF 3.1 kg 0
0891ba2f-84f7-4f8d-a9c6-50db98f2240e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
0cf58908-df9d-458a-9958-1c9fefbaa1b6 Environmental → Air → Unknown EF 3.1 kg 4
71c54f7f-aadd-4f5f-a220-8562e85d9f0a Environmental → Ground → Agricultural EF 3.1 kg 4
45ce122d-0d1a-4e4e-a509-ba2454e3e44f Environmental → Ground → Non-agricultural EF 3.1 kg 4
f64df071-9c3f-4dc6-a2d8-3070f57f5910 Environmental → Ground → Unknown EF 3.1 kg 4
11fb61f2-1e98-4b75-9c52-86faeefcd12f Environmental → Water → Long-term EF 3.1 kg 0
ccf67e66-6f0d-4db5-a361-c0855ecd2c13 Environmental → Water → Ocean EF 3.1 kg 4
231a27c4-a326-4544-9f5a-1964a8386a77 Environmental → Water → Surface water EF 3.1 kg 4
893ee011-54a7-4f3c-bc8c-93ae6116ed70 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (52 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-e343e40a13c0f881",
  "prefLabel": [
    {
      "@value": "Decanoic Acid, Mixed Diesters With Octanoic Acid And Propylene Glycol",
      "@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/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C21H44O6"
      ],
      "attested_by": {
        "C21H44O6": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:109479"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.CC(CO)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "YZWQUQVFVLJWCS-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "YZWQUQVFVLJWCS-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:109479"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.CC(CO)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.CC(CO)O"
      ],
      "attested_by": {
        "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.CC(CO)O": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "SMILES",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:109479"
          ],
          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.CC(CO)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C10H20O2.C8H16O2.C3H8O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;1-3(5)2-4/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);3-5H,2H2,1H3"
      ],
      "attested_by": {
        "InChI=1S/C10H20O2.C8H16O2.C3H8O2/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;1-3(5)2-4/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);3-5H,2H2,1H3": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChI",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:109479"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.CC(CO)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "capric acid;caprylic acid;propane-1,2-diol",
        "decanoic acid;octanoic acid;propane-1,2-diol"
      ],
      "attested_by": {
        "capric acid;caprylic acid;propane-1,2-diol": [
          "enrich_references.pubchem_semantic"
        ],
        "decanoic acid;octanoic acid;propane-1,2-diol": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:109479"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        392.577
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.CC(CO)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.CC(CO)O"
          ]
        }
      ],
      "attested_by": {
        "392.577": [
          "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": [
        392.313789
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.CC(CO)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.CC(CO)O"
          ]
        }
      ],
      "attested_by": {
        "392.313789": [
          "rdkit_post_consensus",
          "rdkit_pre_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=68583-51-7",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:109479;CAS:68583-51-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[68583-51-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/109479",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:109479;CAS:68583-51-7"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[68583-51-7]"
      }
    },
    {
      "@id": "https://rxnav.nlm.nih.gov/id/rxnorm/1426622",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:109479;CAS:68583-51-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[68583-51-7]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0891ba2f-84f7-4f8d-a9c6-50db98f2240e",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_neutral",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/MolecularComplex"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_neutral"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "68583-51-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=68583-51-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=68583-51-7"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "271-516-3"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=271-516-3"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "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/MolecularComplex"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.