← Back to consensus flows

Propane-1,2,3-triyl Tris(3,5,5-trimethylhexanoate)

UUID 07f67f26-4217-44a3-a82d-99d46782bf05
Flow Object IDfo-ff8f0672c3a64108
Source EF 3.1
Context Environmental → Water → Unknown
CAS Numbers 56554-53-1
EC Numbers 260-257-1
prefLabel
Language Value Provenance
en Propane-1,2,3-triyl Tris(3,5,5-trimethylhexanoate)
altLabel ⓘ
Language Value Provenance
en Hexanoic acid, 3,5,5-trimethyl-, 1,2,3-propanetriyl ester
References
Shared Properties
Predicate Value
InChIKey FOHDPKZXJXMQGV-UHFFFAOYSA-N, QNESDXMHQYMNGD-UHFFFAOYSA-N, VGCRRRJKYKKCPO-UHFFFAOYSA-N
InChI InChI=1S/C12H20O2/c1-8(5-11(2,3)4)12-6-9(12)7-14-10(12)13/h8-9H,5-7H2,1-4H3, InChI=1S/C13H20N4O3.2ClH/c18-13(11-4-2-1-3-5-11)14-12-10-17(15-20-12)16-6-8-19-9-7-16;;/h10-11H,1-9H2;2*1H, InChI=1S/C30H56O6/c1-21(16-28(4,5)6)13-25(31)34-19-24(36-27(33)15-23(3)18-30(10,11)12)20-35-26(32)14-22(2)17-29(7,8)9/h21-24H,13-20H2,1-12H3
IUPAC name 1-(1,3,3-trimethylbutyl)-3-oxabicyclo[3.1.0]hexan-2-one, 1-(4,4-dimethylpentan-2-yl)-3-oxabicyclo[3.1.0]hexan-2-one, 2,3-bis(3,5,5-trimethylhexanoyloxy)propyl 3,5,5-trimethylhexanoate, 3,5,5-trimethylhexanoic acid 2,3-bis(3,5,5-trimethyl-1-oxohexoxy)propyl ester, 3,5,5-trimethylhexanoic acid 2,3-bis(3,5,5-trimethylhexanoyloxy)propyl ester, N-(3-morpholin-4-yl-1,2,3-oxadiazol-3-ium-5-yl)cyclohexanecarboxamide;chloride;hydrochloride, N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)cyclohexanecarboxamide;chloride;hydrochloride, N-(3-morpholinooxadiazol-3-ium-5-yl)cyclohexanecarboxamide;chloride;hydrochloride, N-[3-(4-morpholinyl)-5-oxadiazol-3-iumyl]cyclohexanecarboxamide;chloride;hydrochloride
Molecular formula C12H20O2, C13H22Cl2N4O3, C30H56O6
SMILES C1CCC(CC1)C(=O)NC2=C[N+](=NO2)N3CCOCC3.Cl.[Cl-], CC(CC(=O)OCC(COC(=O)CC(C)CC(C)(C)C)OC(=O)CC(C)CC(C)(C)C)CC(C)(C)C, CC(CC(C)(C)C)C12CC1COC2=O

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 07f67f26-4217-44a3-a82d-99d46782bf05 propane-1,2,3-triyl tris(3,5,5-trimethylhexanoate)

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 propane-1,2,3-triyl tris(3,5,5-trimethylhexanoate) 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=propane-1,2,3-triyltris(3,5,5-trimethylhexanoate)||dimension=Environmental > media=Water > water_body=Unknown; cas=56554-53-1; added Common Chemistry CAS names as altLabel: Hexanoic acid, 3,5,5-trimethyl-, 1,2,3-propanetriyl ester; object_uuid=fo-ff8f0672c3a64108
cas_match_labels 1 — consensus_match group_key=propane-1,2,3-triyltris(3,5,5-trimethylhexanoate)||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'56554-53-1': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-ff8f0672c3a64108: {'56554-53-1': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodyUnknown

Consensus Changes

Field Old Value New Value Comment
altLabel None [{'@value': 'Hexanoic acid, 3,5,5-trimethyl-, 1,2,3-propanetriyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:56554-53-1', 'https://commonchemistry.cas.org/detail?cas_rn=56554-53-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=propane-1,2,3-triyltris(3,5,5-trimethylhexanoate)||dimension=Environmental > media=Water > water_body=Unknown; cas=56554-53-1; added Common Chemistry CAS names as altLabel: Hexanoic acid, 3,5,5-trimethyl-, 1,2,3-propanetriyl ester; object_uuid=fo-ff8f0672c3a64108
cas_match_labels None {'56554-53-1': 'exactMatch'} group_key=propane-1,2,3-triyltris(3,5,5-trimethylhexanoate)||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'56554-53-1': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-ff8f0672c3a64108: {'56554-53-1': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "07f67f26-4217-44a3-a82d-99d46782bf05",
  "name": null,
  "cas_numbers": [
    "56554-53-1"
  ],
  "ec_numbers": [
    "260-257-1"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Water",
    "water_body": "Unknown"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
    {
      "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": 4.4962e-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": 4.4962e-9
    }
  ],
  "source": "EF 3.1",
  "identifier": "07f67f26-4217-44a3-a82d-99d46782bf05",
  "input_datasets": [
    "EF 3.1"
  ],
  "source_refs": [
    {
      "list_name": "EF",
      "list_version": "3.1",
      "source_flow_uuid": "07f67f26-4217-44a3-a82d-99d46782bf05",
      "source_flow_name": "propane-1,2,3-triyl tris(3,5,5-trimethylhexanoate)",
      "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": "Propane-1,2,3-triyl Tris(3,5,5-trimethylhexanoate)",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "_sources": {
    "prefLabel": "normalize_name_case",
    "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": "consensus_match",
    "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": [
        "C12H20O2",
        "C13H22Cl2N4O3",
        "C30H56O6"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:92447",
          "CID:162760",
          "CID:90473575"
        ],
        "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "FOHDPKZXJXMQGV-UHFFFAOYSA-N",
        "QNESDXMHQYMNGD-UHFFFAOYSA-N",
        "VGCRRRJKYKKCPO-UHFFFAOYSA-N"
      ],
      "rdfs:label": "InChIKey",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:92447",
          "CID:162760",
          "CID:90473575"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChIKey"
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "C1CCC(CC1)C(=O)NC2=C[N+](=NO2)N3CCOCC3.Cl.[Cl-]",
        "CC(CC(=O)OCC(COC(=O)CC(C)CC(C)(C)C)OC(=O)CC(C)CC(C)(C)C)CC(C)(C)C",
        "CC(CC(C)(C)C)C12CC1COC2=O"
      ],
      "rdfs:label": "SMILES",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:92447",
          "CID:162760",
          "CID:90473575"
        ],
        "prov:wasDerivedFrom": "pubchem.props.SMILES"
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C12H20O2/c1-8(5-11(2,3)4)12-6-9(12)7-14-10(12)13/h8-9H,5-7H2,1-4H3",
        "InChI=1S/C13H20N4O3.2ClH/c18-13(11-4-2-1-3-5-11)14-12-10-17(15-20-12)16-6-8-19-9-7-16;;/h10-11H,1-9H2;2*1H",
        "InChI=1S/C30H56O6/c1-21(16-28(4,5)6)13-25(31)34-19-24(36-27(33)15-23(3)18-30(10,11)12)20-35-26(32)14-22(2)17-29(7,8)9/h21-24H,13-20H2,1-12H3"
      ],
      "rdfs:label": "InChI",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:92447",
          "CID:162760",
          "CID:90473575"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChI"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "1-(1,3,3-trimethylbutyl)-3-oxabicyclo[3.1.0]hexan-2-one",
        "1-(4,4-dimethylpentan-2-yl)-3-oxabicyclo[3.1.0]hexan-2-one",
        "2,3-bis(3,5,5-trimethylhexanoyloxy)propyl 3,5,5-trimethylhexanoate",
        "3,5,5-trimethylhexanoic acid 2,3-bis(3,5,5-trimethyl-1-oxohexoxy)propyl ester",
        "3,5,5-trimethylhexanoic acid 2,3-bis(3,5,5-trimethylhexanoyloxy)propyl ester",
        "N-(3-morpholin-4-yl-1,2,3-oxadiazol-3-ium-5-yl)cyclohexanecarboxamide;chloride;hydrochloride",
        "N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)cyclohexanecarboxamide;chloride;hydrochloride",
        "N-(3-morpholinooxadiazol-3-ium-5-yl)cyclohexanecarboxamide;chloride;hydrochloride",
        "N-[3-(4-morpholinyl)-5-oxadiazol-3-iumyl]cyclohexanecarboxamide;chloride;hydrochloride"
      ],
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:92447",
          "CID:162760",
          "CID:90473575"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    }
  },
  "skos:definition": [],
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J111.006C",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:92447;CAS:56554-53-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[56554-53-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.054.762",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:92447;CAS:56554-53-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[56554-53-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=56554-53-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "56554-53-1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID10971994",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:92447;CAS:56554-53-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[56554-53-1]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/XF4K22WN6T",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:92447;CAS:56554-53-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[56554-53-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/162760",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:162760;CAS:56554-53-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[56554-53-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/90473575",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:90473575;CAS:56554-53-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[56554-53-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/92447",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:92447;CAS:56554-53-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[56554-53-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27293817",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:92447;CAS:56554-53-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[56554-53-1]"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Hexanoic acid, 3,5,5-trimethyl-, 1,2,3-propanetriyl ester",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:56554-53-1",
          "https://commonchemistry.cas.org/detail?cas_rn=56554-53-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "cas_match_labels": {
    "56554-53-1": "exactMatch"
  },
  "concept_associations": [
    {
      "@type": "xkos:ConceptAssociation",
      "xkos:sourceConcept": {
        "@id": "https://vocab.brightway.one/ef/3.1/flow/07f67f26-4217-44a3-a82d-99d46782bf05",
        "skos:prefLabel": "propane-1,2,3-triyl tris(3,5,5-trimethylhexanoate)",
        "context": "Emissions/Emissions to water/Emissions to water, unspecified",
        "qudt:unit": "kg"
      },
      "xkos:targetConcept": {
        "@id": "https://vocab.brightway.dev/elementary-flows/07f67f26-4217-44a3-a82d-99d46782bf05"
      },
      "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-ff8f0672c3a64108"
}