← Back to consensus flows

3-(Heptanoyloxy)-2-(octanoyloxy)propyl dodecanoate

UUID 0976974d-33cc-4f48-872b-ec0070c7db85
Flow Object IDfo-3e292c470ec42057
Source EF 3.1
Context Environmental → Ground → Unknown
CAS Numbers 68130-53-0
EC Numbers 268-596-7
prefLabel
Language Value Provenance
en 3-(Heptanoyloxy)-2-(octanoyloxy)propyl dodecanoate
altLabel
Language Value Provenance
en Decanoic Acid, Mixed Esters With Heptanoic Acid, Octanoic Acid And Trimethylolpropane
References
Shared Properties
Predicate Value
InChIKey QLFNMEAVIXLCHS-UHFFFAOYSA-N
InChI InChI=1S/C30H56O6/c1-4-7-10-13-14-15-16-18-20-23-29(32)35-26-27(25-34-28(31)22-19-12-9-6-3)36-30(33)24-21-17-11-8-5-2/h27H,4-26H2,1-3H3
IUPAC name (3-heptanoyloxy-2-octanoyloxy-propyl) dodecanoate, (3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate, dodecanoic acid [3-(1-oxoheptoxy)-2-(1-oxooctoxy)propyl] ester, lauric acid (2-caprylyloxy-3-enanthyloxy-propyl) ester
Molecular formula C30H56O6
SMILES CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCCC

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 0976974d-33cc-4f48-872b-ec0070c7db85 decanoic acid, mixed esters with heptanoic acid, octanoic acid and trimethylolpropane

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 decanoic acid, mixed esters with heptanoic acid, octanoic acid and trimethylolpropane Emissions/Emissions to soil/Emissions to soil, unspecified kg exactMatch

Consolidated Field Provenance

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

Field Change Count Latest Time Transformers Latest Comment
cas_match_labels 1 consensus_match group_key=decanoicacid,mixedesterswithheptanoicacid,octanoicacidandtrimethylolpropane||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68130-53-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-3e292c470ec42057: {'68130-53-0': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaGround
geographyUnknown

Consensus Changes

Field Old Value New Value Comment
cas_match_labels None {'68130-53-0': 'exactMatch'} group_key=decanoicacid,mixedesterswithheptanoicacid,octanoicacidandtrimethylolpropane||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68130-53-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-3e292c470ec42057: {'68130-53-0': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "0976974d-33cc-4f48-872b-ec0070c7db85",
  "name": null,
  "cas_numbers": [
    "68130-53-0"
  ],
  "ec_numbers": [
    "268-596-7"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Ground",
    "geography": "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": 9.4771e-7
    },
    {
      "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": 9.0937e-11
    },
    {
      "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": 9.0937e-11
    },
    {
      "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": 9.4771e-7
    }
  ],
  "source": "EF 3.1",
  "identifier": "0976974d-33cc-4f48-872b-ec0070c7db85",
  "input_datasets": [
    "EF 3.1"
  ],
  "source_refs": [
    {
      "list_name": "EF",
      "list_version": "3.1",
      "source_flow_uuid": "0976974d-33cc-4f48-872b-ec0070c7db85",
      "source_flow_name": "decanoic acid, mixed esters with heptanoic acid, octanoic acid and trimethylolpropane",
      "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 soil",
          "Emissions to soil, unspecified"
        ]
      }
    }
  ],
  "prefLabel": [
    {
      "@value": "3-(Heptanoyloxy)-2-(octanoyloxy)propyl dodecanoate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "pubchem_readable_name",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:68130-53-0",
          "CID:3085368"
        ],
        "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",
    "cas_match_labels": "consensus_match",
    "altLabel": "pubchem_readable_name"
  },
  "context_iri": "https://vocab.brightway.one/flow-contexts/envi-grou-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": [
        "C30H56O6"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3085368"
        ],
        "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "QLFNMEAVIXLCHS-UHFFFAOYSA-N"
      ],
      "rdfs:label": "InChIKey",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3085368"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChIKey"
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCCC"
      ],
      "rdfs:label": "SMILES",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3085368"
        ],
        "prov:wasDerivedFrom": "pubchem.props.SMILES"
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C30H56O6/c1-4-7-10-13-14-15-16-18-20-23-29(32)35-26-27(25-34-28(31)22-19-12-9-6-3)36-30(33)24-21-17-11-8-5-2/h27H,4-26H2,1-3H3"
      ],
      "rdfs:label": "InChI",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3085368"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChI"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "(3-heptanoyloxy-2-octanoyloxy-propyl) dodecanoate",
        "(3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate",
        "dodecanoic acid [3-(1-oxoheptoxy)-2-(1-oxooctoxy)propyl] ester",
        "lauric acid (2-caprylyloxy-3-enanthyloxy-propyl) ester"
      ],
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3085368"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    }
  },
  "skos:definition": [],
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=68130-53-0",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "68130-53-0"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/3085368",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3085368;CAS:68130-53-0"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[68130-53-0]"
      }
    }
  ],
  "cas_match_labels": {
    "68130-53-0": "exactMatch"
  },
  "altLabel": [
    {
      "@value": "Decanoic Acid, Mixed Esters With Heptanoic Acid, Octanoic Acid And Trimethylolpropane",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "pubchem_readable_name",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "0976974d-33cc-4f48-872b-ec0070c7db85"
        ],
        "prov:wasDerivedFrom": "previous prefLabel"
      }
    }
  ],
  "concept_associations": [
    {
      "@type": "xkos:ConceptAssociation",
      "xkos:sourceConcept": {
        "@id": "https://vocab.brightway.one/ef/3.1/flow/0976974d-33cc-4f48-872b-ec0070c7db85",
        "skos:prefLabel": "decanoic acid, mixed esters with heptanoic acid, octanoic acid and trimethylolpropane",
        "context": "Emissions/Emissions to soil/Emissions to soil, unspecified",
        "qudt:unit": "kg"
      },
      "xkos:targetConcept": {
        "@id": "https://vocab.brightway.dev/elementary-flows/0976974d-33cc-4f48-872b-ec0070c7db85"
      },
      "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-3e292c470ec42057"
}