Consensus flow list

Identity

Type
Neutral molecule
CAS
56519-71-2
EC
700-003-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Propane-1,3-diyl Dioctanoate

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string XBBMJUWOCGWHRP-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C19H36O4/c1-3-5-7-9-11-14-18(20)22-16-13-17-23-19(21)15-12-10-8-6-4-2/h3-17H2,1-2H3
IUPAC name chemrof:IUPAC_name Propane-1,3-diyl Dioctanoate
Molecular formula chemrof:molecular_formula C19H36O4
Molecular mass chemrof:molecular_mass 328.493
Monoisotopic mass chemrof:monoisotopic_mass 328.26136
SMILES string chemrof:smiles_string CCCCCCCC(=O)OCCCOC(=O)CCCCCCC

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=56519-71-2 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.115.750 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5074058 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/C577OMC6UH enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J106.495I enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/3085110 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27275208 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
779c13de-3464-4d5b-bed7-7c0e1239d0cd Environmental → Air → Aircraft cruise height EF 3.1 kg 4
88cd3d0f-162d-4be3-9c61-0e8423f5d6c4 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
3aad834e-0225-4384-892d-f01d0caaf09a Environmental → Air → Indoor EF 3.1 kg 4
4f44da09-6577-4199-b154-680ae0faaa61 Environmental → Air → Long-term EF 3.1 kg 0
f8cf5ab6-f36f-4536-9577-0cff4a97bb8b Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
07436d0b-7452-4878-9873-9a574c2ed501 Environmental → Air → Unknown EF 3.1 kg 4
5c3dc812-d89a-4ca6-9111-81d762f7cf88 Environmental → Ground → Agricultural EF 3.1 kg 4
c812ecb6-c134-44a9-999c-c2ead80e6832 Environmental → Ground → Non-agricultural EF 3.1 kg 4
8248822b-49e6-43c5-a6f4-9cbd7d5e8782 Environmental → Ground → Unknown EF 3.1 kg 4
79211a8b-ad21-44dc-931a-30879a277f84 Environmental → Water → Long-term EF 3.1 kg 0
1f414468-8c94-44c6-bf01-8ceb9f6f01e0 Environmental → Water → Ocean EF 3.1 kg 4
f90023b8-17b1-45f9-9b8b-a9419747b8a3 Environmental → Water → Surface water EF 3.1 kg 4
f27faf56-96eb-4578-afa9-e1f227b7d61e Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-a67f99fe019664e3",
  "prefLabel": [
    {
      "@value": "Propane-1,3-diyl Dioctanoate",
      "@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": [
    {
      "@value": "1,3-Propanediol dicaprylate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:56519-71-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=56519-71-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,3-Propanediol dioctanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:56519-71-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=56519-71-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dub Zenoat",
      "@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=56519-71-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Octanoic acid, 1,1′-(1,3-propanediyl) ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:56519-71-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=56519-71-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Octanoic acid, 1,3-propanediyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=56519-71-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Octanoic acid, trimethylene ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
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      }
    }
  ],
  "properties": {
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      "@value": [
        "C19H36O4"
      ],
      "attested_by": {
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        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        },
        {
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          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)OCCCOC(=O)CCCCCCC"
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        }
      ]
    },
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      ],
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        },
        {
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          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)OCCCOC(=O)CCCCCCC"
          ]
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      ],
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    },
    "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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          "prov:hadPrimarySource": [
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          ]
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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": [
        "Propane-1,3-diyl Dioctanoate"
      ],
      "provenance": {
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        ]
      },
      "attested_by": {
        "Propane-1,3-diyl Dioctanoate": [
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      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
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      ],
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCC(=O)OCCCOC(=O)CCCCCCC"
          ]
        }
      ],
      "attested_by": {
        "328.493": [
          "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",
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      "@value": [
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      "provenance": [
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          ]
        },
        {
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            "CCCCCCCC(=O)OCCCOC(=O)CCCCCCC"
          ]
        }
      ],
      "attested_by": {
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        ]
      },
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    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J106.495I",
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  ],
  "created_from": {
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    "seed_uuid": "07436d0b-7452-4878-9873-9a574c2ed501",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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  "classifications": {
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  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
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  ]
}

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