← Back to consensus flows

Isosorbide dicaprylate

UUID 9541c476-7850-48c6-a8b9-c261382c5c68
Flow Object IDfo-5f8b6e3bff593a3d
Source EF 3.1
Context Environmental → Water → Unknown
CAS Numbers 64896-70-4
EC Numbers 807-840-4
prefLabel
Language Value Provenance
en Isosorbide dicaprylate
altLabel
Language Value Provenance
en <span class="text-smallcaps">D</span>-Glucitol, 1,4:3,6-dianhydro-, 2,5-dioctanoate
en <span class="text-smallcaps">D</span>-Glucitol, 1,4:3,6-dianhydro-, dioctanoate
en Furo[3,2-<em>b</em>]furan, <span class="text-smallcaps">D</span>-glucitol deriv.
en Isosorbide dioctanoate
en Synovea DOI
en (3r,3ar,6s,6ar)-hexahydrofuro[3,2-b]furan-3,6-diyl Dioctanoate
References
Shared Properties
Predicate Value
InChIKey BIOGOMUNGWOQHV-GMQQQROESA-N
InChI InChI=1S/C22H38O6/c1-3-5-7-9-11-13-19(23)27-17-15-25-22-18(16-26-21(17)22)28-20(24)14-12-10-8-6-4-2/h17-18,21-22H,3-16H2,1-2H3/t17-,18+,21-,22-/m1/s1
IUPAC name [(3S,3aR,6R,6aR)-6-octanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] octanoate, caprylic acid [(3S,3aR,6R,6aR)-6-caprylyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] ester, octanoic acid [(3S,3aR,6R,6aR)-6-(1-oxooctoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] ester
Molecular formula C22H38O6
SMILES CCCCCCCC(=O)OC1COC2C1OCC2OC(=O)CCCCCCC, CCCCCCCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)CCCCCCC

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 9541c476-7850-48c6-a8b9-c261382c5c68 (3r,3ar,6s,6ar)-hexahydrofuro[3,2-b]furan-3,6-diyl dioctanoate

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 (3r,3ar,6s,6ar)-hexahydrofuro[3,2-b]furan-3,6-diyl dioctanoate Emissions/Emissions to water/Emissions to water, unspecified kg exactMatch

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field Change Count Latest Time Transformers Latest Comment
altLabel 1 consensus_match group_key=(3r,3ar,6s,6ar)-hexahydrofuro[3,2-b]furan-3,6-diyldioctanoate||dimension=Environmental > media=Air > indoor=Unknown; cas=64896-70-4; added Common Chemistry CAS names as altLabel: <span class="text-smallcaps">D</span>-Glucitol, 1,4:3,6-dianhydro-, 2,5-dioctanoate, <span class="text-smallcaps">D</span>-Glucitol, 1,4:3,6-dianhydro-, dioctanoate, Furo[3,2-<em>b</em>]furan, <span class="text-smallcaps">D</span>-glucitol deriv., Isosorbide dicaprylate, Isosorbide dioctanoate, Synovea DOI; object_uuid=fo-5f8b6e3bff593a3d
cas_match_labels 1 consensus_match group_key=(3r,3ar,6s,6ar)-hexahydrofuro[3,2-b]furan-3,6-diyldioctanoate||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['pubchem']; cas_sources={'64896-70-4': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-5f8b6e3bff593a3d: {'64896-70-4': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodyUnknown

Consensus Changes

Field Old Value New Value Comment
altLabel None [{'@value': '<span class="text-smallcaps">D</span>-Glucitol, 1,4:3,6-dianhydro-, 2,5-dioctanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:64896-70-4', 'https://commonchemistry.cas.org/detail?cas_rn=64896-70-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '<span class="text-smallcaps">D</span>-Glucitol, 1,4:3,6-dianhydro-, dioctanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:64896-70-4', 'https://commonchemistry.cas.org/detail?cas_rn=64896-70-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Furo[3,2-<em>b</em>]furan, <span class="text-smallcaps">D</span>-glucitol deriv.', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:64896-70-4', 'https://commonchemistry.cas.org/detail?cas_rn=64896-70-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Isosorbide dicaprylate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:64896-70-4', 'https://commonchemistry.cas.org/detail?cas_rn=64896-70-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Isosorbide dioctanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:64896-70-4', 'https://commonchemistry.cas.org/detail?cas_rn=64896-70-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Synovea DOI', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:64896-70-4', 'https://commonchemistry.cas.org/detail?cas_rn=64896-70-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=(3r,3ar,6s,6ar)-hexahydrofuro[3,2-b]furan-3,6-diyldioctanoate||dimension=Environmental > media=Air > indoor=Unknown; cas=64896-70-4; added Common Chemistry CAS names as altLabel: <span class="text-smallcaps">D</span>-Glucitol, 1,4:3,6-dianhydro-, 2,5-dioctanoate, <span class="text-smallcaps">D</span>-Glucitol, 1,4:3,6-dianhydro-, dioctanoate, Furo[3,2-<em>b</em>]furan, <span class="text-smallcaps">D</span>-glucitol deriv., Isosorbide dicaprylate, Isosorbide dioctanoate, Synovea DOI; object_uuid=fo-5f8b6e3bff593a3d
cas_match_labels None {'64896-70-4': 'exactMatch'} group_key=(3r,3ar,6s,6ar)-hexahydrofuro[3,2-b]furan-3,6-diyldioctanoate||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['pubchem']; cas_sources={'64896-70-4': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-5f8b6e3bff593a3d: {'64896-70-4': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "9541c476-7850-48c6-a8b9-c261382c5c68",
  "name": null,
  "cas_numbers": [
    "64896-70-4"
  ],
  "ec_numbers": [
    "807-840-4"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Water",
    "water_body": "Unknown"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
    {
      "method_uuid": "05316e7a-b254-4bea-9cf0-6bf33eb5c630",
      "name": "Ecotoxicity, freshwater",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 8672.3
    },
    {
      "method_uuid": "7cfdcfcf-b222-4b26-888a-a55f9fbf7ac8",
      "name": "Human toxicity, non-cancer",
      "methodology": "Environmental Footprint",
      "impact_category": "Non-cancer human health effects",
      "impact_indicator": "Comparative Toxic Unit for human (CTUh)",
      "characterization_factor": 3.4186e-9
    },
    {
      "method_uuid": "8c3141e9-1f15-43b5-bff2-182e49893a46",
      "name": "Human toxicity, non-cancer_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Non-cancer human health effects",
      "impact_indicator": "Comparative Toxic Unit for human (CTUh)",
      "characterization_factor": 3.4186e-9
    },
    {
      "method_uuid": "fd530f00-9325-424a-92ef-aaac67922fd9",
      "name": "Ecotoxicity, freshwater_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 8672.3
    }
  ],
  "source": "EF 3.1",
  "identifier": "9541c476-7850-48c6-a8b9-c261382c5c68",
  "input_datasets": [
    "EF 3.1"
  ],
  "source_refs": [
    {
      "list_name": "EF",
      "list_version": "3.1",
      "source_flow_uuid": "9541c476-7850-48c6-a8b9-c261382c5c68",
      "source_flow_name": "(3r,3ar,6s,6ar)-hexahydrofuro[3,2-b]furan-3,6-diyl dioctanoate",
      "source_metadata": {
        "input_file": "/home/cmutel/.local/share/consensus-flow-list/ef-31-flows.json",
        "input_dataset": "EF 3.1",
        "original_context": [
          "Emissions",
          "Emissions to water",
          "Emissions to water, unspecified"
        ]
      }
    }
  ],
  "prefLabel": [
    {
      "@value": "Isosorbide dicaprylate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "pubchem_readable_name",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:64896-70-4",
          "CID:10501064"
        ],
        "prov:wasDerivedFrom": "pubchem record title"
      }
    }
  ],
  "_sources": {
    "prefLabel": "pubchem_readable_name",
    "name": "bootstrap_labels",
    "synonyms": "bootstrap_labels",
    "context": "default_context_mapping",
    "context_iri": "default_context_mapping",
    "unit_iri": "unit_normalization",
    "properties": "enrich_references",
    "skos:definition": "enrich_references",
    "references": "enrich_references",
    "altLabel": "pubchem_readable_name",
    "cas_match_labels": "consensus_match"
  },
  "context_iri": "https://vocab.brightway.one/flow-contexts/envi-wate-unkn",
  "unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C22H38O6"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10501064"
        ],
        "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "BIOGOMUNGWOQHV-GMQQQROESA-N"
      ],
      "rdfs:label": "InChIKey",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10501064"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChIKey"
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CCCCCCCC(=O)OC1COC2C1OCC2OC(=O)CCCCCCC",
        "CCCCCCCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)CCCCCCC"
      ],
      "rdfs:label": "SMILES",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10501064"
        ],
        "prov:wasDerivedFrom": "pubchem.props.SMILES"
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C22H38O6/c1-3-5-7-9-11-13-19(23)27-17-15-25-22-18(16-26-21(17)22)28-20(24)14-12-10-8-6-4-2/h17-18,21-22H,3-16H2,1-2H3/t17-,18+,21-,22-/m1/s1"
      ],
      "rdfs:label": "InChI",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10501064"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChI"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "[(3S,3aR,6R,6aR)-6-octanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] octanoate",
        "caprylic acid [(3S,3aR,6R,6aR)-6-caprylyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] ester",
        "octanoic acid [(3S,3aR,6R,6aR)-6-(1-oxooctoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] ester"
      ],
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10501064"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    }
  },
  "skos:definition": [],
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.148.438C",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10501064;CAS:64896-70-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[64896-70-4]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.115.402",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10501064;CAS:64896-70-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[64896-70-4]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=64896-70-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10501064;CAS:64896-70-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[64896-70-4]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID60215219",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10501064;CAS:64896-70-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[64896-70-4]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/0IK29C4889",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10501064;CAS:64896-70-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[64896-70-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/10501064",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10501064;CAS:64896-70-4"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[64896-70-4]"
      }
    },
    {
      "@id": "https://rxnav.nlm.nih.gov/id/rxnorm/2002720",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10501064;CAS:64896-70-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[64896-70-4]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27236832",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:10501064;CAS:64896-70-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[64896-70-4]"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "<span class=\"text-smallcaps\">D</span>-Glucitol, 1,4:3,6-dianhydro-, 2,5-dioctanoate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:64896-70-4",
          "https://commonchemistry.cas.org/detail?cas_rn=64896-70-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "<span class=\"text-smallcaps\">D</span>-Glucitol, 1,4:3,6-dianhydro-, dioctanoate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:64896-70-4",
          "https://commonchemistry.cas.org/detail?cas_rn=64896-70-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Furo[3,2-<em>b</em>]furan, <span class=\"text-smallcaps\">D</span>-glucitol deriv.",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:64896-70-4",
          "https://commonchemistry.cas.org/detail?cas_rn=64896-70-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Isosorbide dioctanoate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:64896-70-4",
          "https://commonchemistry.cas.org/detail?cas_rn=64896-70-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Synovea DOI",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:64896-70-4",
          "https://commonchemistry.cas.org/detail?cas_rn=64896-70-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(3r,3ar,6s,6ar)-hexahydrofuro[3,2-b]furan-3,6-diyl Dioctanoate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "pubchem_readable_name",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "9541c476-7850-48c6-a8b9-c261382c5c68"
        ],
        "prov:wasDerivedFrom": "previous prefLabel"
      }
    }
  ],
  "cas_match_labels": {
    "64896-70-4": "exactMatch"
  },
  "concept_associations": [
    {
      "@type": "xkos:ConceptAssociation",
      "xkos:sourceConcept": {
        "@id": "https://vocab.brightway.one/ef/3.1/flow/9541c476-7850-48c6-a8b9-c261382c5c68",
        "skos:prefLabel": "(3r,3ar,6s,6ar)-hexahydrofuro[3,2-b]furan-3,6-diyl dioctanoate",
        "context": "Emissions/Emissions to water/Emissions to water, unspecified",
        "qudt:unit": "kg"
      },
      "xkos:targetConcept": {
        "@id": "https://vocab.brightway.dev/elementary-flows/9541c476-7850-48c6-a8b9-c261382c5c68"
      },
      "xkos:mapType": {
        "@id": "http://www.w3.org/2004/02/skos/core#exactMatch"
      },
      "provenance": {
        "prov:wasGeneratedBy": "build_concept_associations",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "https://eplca.jrc.ec.europa.eu/permalink/EF3_1/EF-v3.1.zip"
        ]
      }
    }
  ],
  "flow_object_id": "fo-5f8b6e3bff593a3d"
}